PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6pn1 | 2.196 | 2,020 | OSG | A | 803 | ki | = | 0.072 | uM | -7.142668 | MOAD | Ki=0.072uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 322.432 | 3.32312 | 75.78 | 5 | 24 | 2 | 3 | 0.756322 |
6pn1 | 2.196 | 2,020 | OSG | B | 803 | ki | = | 0.072 | uM | -7.142668 | MOAD | Ki=0.072uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 322.432 | 3.32312 | 75.78 | 5 | 24 | 2 | 3 | 0.756322 |
6pn2 | 1.877 | 2,020 | OSD | A | 803 | ki | = | 0.071 | uM | -7.148742 | MOAD | Ki=0.071uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6pn2 | 1.877 | 2,020 | OSD | B | 803 | ki | = | 0.071 | uM | -7.148742 | MOAD | Ki=0.071uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6pn3 | 1.8 | 2,020 | OUP | A | 803 | ki | = | 0.049 | uM | -7.309804 | MOAD | Ki=0.049uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCC4CCC4)c(C[NH3+])c3)ccc12 | 348.47 | 3.71322 | 75.78 | 5 | 26 | 2 | 3 | 0.737778 |
6pn3 | 1.8 | 2,020 | OUP | B | 803 | ki | = | 0.049 | uM | -7.309804 | MOAD | Ki=0.049uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCC4CCC4)c(C[NH3+])c3)ccc12 | 348.47 | 3.71322 | 75.78 | 5 | 26 | 2 | 3 | 0.737778 |
6pn4 | 1.898 | 2,020 | OU1 | A | 803 | ki | = | 0.039 | uM | -7.408935 | MOAD | Ki=0.039uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(C[NH3+])c3)ccc12 | 334.443 | 3.32312 | 75.78 | 5 | 25 | 2 | 3 | 0.751309 |
6pn4 | 1.898 | 2,020 | OU1 | B | 803 | ki | = | 0.039 | uM | -7.408935 | MOAD | Ki=0.039uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(C[NH3+])c3)ccc12 | 334.443 | 3.32312 | 75.78 | 5 | 25 | 2 | 3 | 0.751309 |
6pn5 | 1.699 | 2,020 | OS7 | A | 803 | ki | = | 0.052 | uM | -7.283997 | MOAD | Ki=0.052uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4ccccn4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pn5 | 1.699 | 2,020 | OS7 | B | 803 | ki | = | 0.052 | uM | -7.283997 | MOAD | Ki=0.052uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4ccccn4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pn6 | 1.843 | 2,020 | OUS | A | 803 | ki | = | 0.044 | uM | -7.356547 | MOAD | Ki=0.044uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pn6 | 1.843 | 2,020 | OUS | B | 803 | ki | = | 0.044 | uM | -7.356547 | MOAD | Ki=0.044uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pn7 | 1.878 | 2,020 | OUJ | A | 803 | ki | = | 0.043 | uM | -7.366532 | MOAD | Ki=0.043uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cscn4)c(C[NH3+])c3)ccc12 | 377.493 | 3.56982 | 88.67 | 5 | 27 | 2 | 5 | 0.556377 |
6pn7 | 1.878 | 2,020 | OUJ | B | 803 | ki | = | 0.043 | uM | -7.366532 | MOAD | Ki=0.043uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cscn4)c(C[NH3+])c3)ccc12 | 377.493 | 3.56982 | 88.67 | 5 | 27 | 2 | 5 | 0.556377 |
6pn8 | 1.838 | 2,020 | OU4 | A | 803 | ki | = | 0.043 | uM | -7.366532 | MOAD | Ki=0.043uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(C[NH3+])c3)ccc12 | 361.425 | 3.10132 | 101.81 | 5 | 27 | 2 | 5 | 0.568581 |
6pn8 | 1.838 | 2,020 | OU4 | B | 803 | ki | = | 0.043 | uM | -7.366532 | MOAD | Ki=0.043uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(C[NH3+])c3)ccc12 | 361.425 | 3.10132 | 101.81 | 5 | 27 | 2 | 5 | 0.568581 |
6pn9 | 1.84 | 2,020 | OU7 | A | 803 | ki | = | 0.053 | uM | -7.275724 | MOAD | Ki=0.053uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cncs4)c(C[NH3+])c3)ccc12 | 377.493 | 3.56982 | 88.67 | 5 | 27 | 2 | 5 | 0.556377 |
6pn9 | 1.84 | 2,020 | OU7 | B | 803 | ki | = | 0.053 | uM | -7.275724 | MOAD | Ki=0.053uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cncs4)c(C[NH3+])c3)ccc12 | 377.493 | 3.56982 | 88.67 | 5 | 27 | 2 | 5 | 0.556377 |
6pna | 1.95 | 2,020 | M16 | A | 803 | ki | = | 0.122 | uM | -6.91364 | MOAD | Ki=0.122uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pna | 1.95 | 2,020 | M16 | B | 803 | ki | = | 0.122 | uM | -6.91364 | MOAD | Ki=0.122uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pnb | 2.05 | 2,020 | OSY | A | 803 | ki | = | 0.088 | uM | -7.055517 | MOAD | Ki=0.088uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(C[NH3+])cc3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pnb | 2.05 | 2,020 | OSY | B | 803 | ki | = | 0.088 | uM | -7.055517 | MOAD | Ki=0.088uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(C[NH3+])cc3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pnc | 2.15 | 2,020 | OUG | A | 803 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | P29475 | Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3cccc(C[NH3+])c3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pnc | 2.15 | 2,020 | OUG | B | 803 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3cccc(C[NH3+])c3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pnf | 2.1 | 2,020 | OSJ | A | 803 | ki | = | 0.111 | uM | -6.954677 | MOAD | Ki=0.111uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 308.405 | 2.93302 | 75.78 | 4 | 23 | 2 | 3 | 0.777796 |
6pnf | 2.1 | 2,020 | OSJ | B | 803 | ki | = | 0.111 | uM | -6.954677 | MOAD | Ki=0.111uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 308.405 | 2.93302 | 75.78 | 4 | 23 | 2 | 3 | 0.777796 |
6png | 1.775 | 2,020 | OSG | A | 803 | ki | = | 0.058 | uM | -7.236572 | MOAD | Ki=0.058uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 322.432 | 3.32312 | 75.78 | 5 | 24 | 2 | 3 | 0.756322 |
6png | 1.775 | 2,020 | OSG | A | 802 | ki | = | 0.058 | uM | -7.236572 | MOAD | Ki=0.058uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 322.432 | 3.32312 | 75.78 | 5 | 24 | 2 | 3 | 0.756322 |
6png | 1.775 | 2,020 | OSG | B | 801 | ki | = | 0.058 | uM | -7.236572 | MOAD | Ki=0.058uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 322.432 | 3.32312 | 75.78 | 5 | 24 | 2 | 3 | 0.756322 |
6png | 1.775 | 2,020 | OSG | B | 804 | ki | = | 0.058 | uM | -7.236572 | MOAD | Ki=0.058uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 322.432 | 3.32312 | 75.78 | 5 | 24 | 2 | 3 | 0.756322 |
6pnh | 1.85 | 2,020 | OSD | A | 803 | ki | = | 0.066 | uM | -7.180456 | MOAD | Ki=0.066uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6pnh | 1.85 | 2,020 | OSD | A | 802 | ki | = | 0.066 | uM | -7.180456 | MOAD | Ki=0.066uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6pnh | 1.85 | 2,020 | OSD | B | 801 | ki | = | 0.066 | uM | -7.180456 | MOAD | Ki=0.066uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6pnh | 1.85 | 2,020 | OSD | B | 804 | ki | = | 0.066 | uM | -7.180456 | MOAD | Ki=0.066uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6po5 | 1.82 | 2,020 | OUP | A | 803 | ki | = | 0.096 | uM | -7.017729 | MOAD | Ki=0.096uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCC4CCC4)c(C[NH3+])c3)ccc12 | 348.47 | 3.71322 | 75.78 | 5 | 26 | 2 | 3 | 0.737778 |
6po5 | 1.82 | 2,020 | OUP | B | 804 | ki | = | 0.096 | uM | -7.017729 | MOAD | Ki=0.096uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCC4CCC4)c(C[NH3+])c3)ccc12 | 348.47 | 3.71322 | 75.78 | 5 | 26 | 2 | 3 | 0.737778 |
6po7 | 1.95 | 2,020 | OU1 | A | 803 | ki | = | 0.046 | uM | -7.337242 | MOAD | Ki=0.046uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(C[NH3+])c3)ccc12 | 334.443 | 3.32312 | 75.78 | 5 | 25 | 2 | 3 | 0.751309 |
6po7 | 1.95 | 2,020 | OU1 | B | 803 | ki | = | 0.046 | uM | -7.337242 | MOAD | Ki=0.046uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(C[NH3+])c3)ccc12 | 334.443 | 3.32312 | 75.78 | 5 | 25 | 2 | 3 | 0.751309 |
6po8 | 1.898 | 2,020 | OUM | A | 803 | ki | = | 0 | null | null | MOAD | Ki=1.14e-07nan | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(C[NH3+])c3)ccc12 | 395.486 | 3.985 | 99.57 | 5 | 30 | 2 | 4 | 0.533624 |
6po8 | 1.898 | 2,020 | OUM | B | 804 | ki | = | 0 | null | null | MOAD | Ki=1.14e-07nan | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(C[NH3+])c3)ccc12 | 395.486 | 3.985 | 99.57 | 5 | 30 | 2 | 4 | 0.533624 |
6po9 | 1.808 | 2,020 | OS7 | A | 803 | ki | = | 0.076 | uM | -7.119186 | MOAD | Ki=0.076uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4ccccn4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6po9 | 1.808 | 2,020 | OS7 | B | 804 | ki | = | 0.076 | uM | -7.119186 | MOAD | Ki=0.076uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4ccccn4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6poa | 1.809 | 2,020 | OUS | A | 804 | ki | = | 0.045 | uM | -7.346787 | MOAD | Ki=0.045uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6poa | 1.809 | 2,020 | OUS | A | 803 | ki | = | 0.045 | uM | -7.346787 | MOAD | Ki=0.045uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6poa | 1.809 | 2,020 | OUS | B | 804 | ki | = | 0.045 | uM | -7.346787 | MOAD | Ki=0.045uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pob | 1.95 | 2,020 | OUJ | A | 803 | ki | = | 0.031 | uM | -7.508638 | MOAD | Ki=0.031uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cscn4)c(C[NH3+])c3)ccc12 | 377.493 | 3.56982 | 88.67 | 5 | 27 | 2 | 5 | 0.556377 |
6pob | 1.95 | 2,020 | OUJ | B | 804 | ki | = | 0.031 | uM | -7.508638 | MOAD | Ki=0.031uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cscn4)c(C[NH3+])c3)ccc12 | 377.493 | 3.56982 | 88.67 | 5 | 27 | 2 | 5 | 0.556377 |
6poc | 1.998 | 2,020 | OU4 | A | 803 | ki | = | 0.063 | uM | -7.200659 | MOAD | Ki=0.063uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(C[NH3+])c3)ccc12 | 361.425 | 3.10132 | 101.81 | 5 | 27 | 2 | 5 | 0.568581 |
6poc | 1.998 | 2,020 | OU4 | A | 802 | ki | = | 0.063 | uM | -7.200659 | MOAD | Ki=0.063uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(C[NH3+])c3)ccc12 | 361.425 | 3.10132 | 101.81 | 5 | 27 | 2 | 5 | 0.568581 |
6poc | 1.998 | 2,020 | OU4 | B | 803 | ki | = | 0.063 | uM | -7.200659 | MOAD | Ki=0.063uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(C[NH3+])c3)ccc12 | 361.425 | 3.10132 | 101.81 | 5 | 27 | 2 | 5 | 0.568581 |
6poc | 1.998 | 2,020 | OU4 | B | 804 | ki | = | 0.063 | uM | -7.200659 | MOAD | Ki=0.063uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(C[NH3+])c3)ccc12 | 361.425 | 3.10132 | 101.81 | 5 | 27 | 2 | 5 | 0.568581 |
6poh | 1.67 | 2,019 | OVG | A | 201 | kd | = | 1,970 | uM | -2.705534 | MOAD | Kd=1970.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | CCCCOc1ccc2c(CC(=O)[O-])coc2c1 | 247.27 | 1.9041 | 62.5 | 6 | 18 | 0 | 4 | 0.731307 |
6poi | 1.77 | 2,019 | OVS | A | 201 | kd | = | 326 | uM | -3.486782 | MOAD | Kd=326.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | O=C([O-])Cc1coc2cc(Oc3ccccc3)ccc12 | 267.26 | 2.5175 | 62.5 | 4 | 20 | 0 | 4 | 0.728289 |
6poq | 1.8 | 2,019 | OVJ | A | 201 | kd | = | 2,700 | uM | -2.568636 | MOAD | Kd=2700.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | COc1ccc(Nc2ccc3c(CC(=O)[O-])coc3c2)cc1 | 296.302 | 2.4774 | 74.53 | 5 | 22 | 1 | 5 | 0.782581 |
6pot | 2.3 | 2,020 | OU7 | A | 803 | ki | = | 0.046 | uM | -7.337242 | MOAD | Ki=0.046uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cncs4)c(C[NH3+])c3)ccc12 | 377.493 | 3.56982 | 88.67 | 5 | 27 | 2 | 5 | 0.556377 |
6pot | 2.3 | 2,020 | OU7 | B | 804 | ki | = | 0.046 | uM | -7.337242 | MOAD | Ki=0.046uM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(OCc4cncs4)c(C[NH3+])c3)ccc12 | 377.493 | 3.56982 | 88.67 | 5 | 27 | 2 | 5 | 0.556377 |
6pou | 2.194 | 2,020 | M16 | A | 502 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | A | 503 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | B | 502 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | B | 503 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | C | 502 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | C | 503 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | D | 502 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | D | 503 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | E | 502 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | F | 804 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | F | 801 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pou | 2.194 | 2,020 | M16 | F | 803 | ki | = | 23.3 | uM | -4.632644 | MOAD | Ki=23.3uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pov | 2.047 | 2,020 | OUG | A | 503 | ki | = | 52.6 | uM | -4.279014 | MOAD | Ki=52.6uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3cccc(C[NH3+])c3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pov | 2.047 | 2,020 | OUG | B | 503 | ki | = | 52.6 | uM | -4.279014 | MOAD | Ki=52.6uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3cccc(C[NH3+])c3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pov | 2.047 | 2,020 | OUG | C | 504 | ki | = | 52.6 | uM | -4.279014 | MOAD | Ki=52.6uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3cccc(C[NH3+])c3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pov | 2.047 | 2,020 | OUG | D | 503 | ki | = | 52.6 | uM | -4.279014 | MOAD | Ki=52.6uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3cccc(C[NH3+])c3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pox | 2.197 | 2,020 | OSJ | A | 503 | ki | = | 18.2 | uM | -4.739929 | MOAD | Ki=18.2uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 308.405 | 2.93302 | 75.78 | 4 | 23 | 2 | 3 | 0.777796 |
6pox | 2.197 | 2,020 | OSJ | B | 503 | ki | = | 18.2 | uM | -4.739929 | MOAD | Ki=18.2uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 308.405 | 2.93302 | 75.78 | 4 | 23 | 2 | 3 | 0.777796 |
6pox | 2.197 | 2,020 | OSJ | C | 503 | ki | = | 18.2 | uM | -4.739929 | MOAD | Ki=18.2uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 308.405 | 2.93302 | 75.78 | 4 | 23 | 2 | 3 | 0.777796 |
6pox | 2.197 | 2,020 | OSJ | D | 503 | ki | = | 18.2 | uM | -4.739929 | MOAD | Ki=18.2uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 308.405 | 2.93302 | 75.78 | 4 | 23 | 2 | 3 | 0.777796 |
6poy | 2.3 | 2,020 | OSG | A | 503 | ki | = | 12.9 | uM | -4.88941 | MOAD | Ki=12.9uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 322.432 | 3.32312 | 75.78 | 5 | 24 | 2 | 3 | 0.756322 |
6poy | 2.3 | 2,020 | OSG | B | 503 | ki | = | 12.9 | uM | -4.88941 | MOAD | Ki=12.9uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 322.432 | 3.32312 | 75.78 | 5 | 24 | 2 | 3 | 0.756322 |
6poy | 2.3 | 2,020 | OSG | C | 503 | ki | = | 12.9 | uM | -4.88941 | MOAD | Ki=12.9uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 322.432 | 3.32312 | 75.78 | 5 | 24 | 2 | 3 | 0.756322 |
6poy | 2.3 | 2,020 | OSG | D | 503 | ki | = | 12.9 | uM | -4.88941 | MOAD | Ki=12.9uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 322.432 | 3.32312 | 75.78 | 5 | 24 | 2 | 3 | 0.756322 |
6poz | 2.2 | 2,020 | OSD | A | 510 | ki | = | 20.2 | uM | -4.694649 | MOAD | Ki=20.2uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6poz | 2.2 | 2,020 | OSD | A | 503 | ki | = | 20.2 | uM | -4.694649 | MOAD | Ki=20.2uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6poz | 2.2 | 2,020 | OSD | B | 502 | ki | = | 20.2 | uM | -4.694649 | MOAD | Ki=20.2uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6poz | 2.2 | 2,020 | OSD | C | 509 | ki | = | 20.2 | uM | -4.694649 | MOAD | Ki=20.2uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6poz | 2.2 | 2,020 | OSD | C | 503 | ki | = | 20.2 | uM | -4.694649 | MOAD | Ki=20.2uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6poz | 2.2 | 2,020 | OSD | D | 502 | ki | = | 20.2 | uM | -4.694649 | MOAD | Ki=20.2uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(C[NH3+])c3)ccc12 | 322.432 | 3.32152 | 75.78 | 4 | 24 | 2 | 3 | 0.773406 |
6pp0 | 1.97 | 2,020 | OUP | A | 503 | ki | = | 22.8 | uM | -4.642065 | MOAD | Ki=22.8uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCC4CCC4)c(C[NH3+])c3)ccc12 | 348.47 | 3.71322 | 75.78 | 5 | 26 | 2 | 3 | 0.737778 |
6pp0 | 1.97 | 2,020 | OUP | B | 503 | ki | = | 22.8 | uM | -4.642065 | MOAD | Ki=22.8uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCC4CCC4)c(C[NH3+])c3)ccc12 | 348.47 | 3.71322 | 75.78 | 5 | 26 | 2 | 3 | 0.737778 |
6pp0 | 1.97 | 2,020 | OUP | C | 503 | ki | = | 22.8 | uM | -4.642065 | MOAD | Ki=22.8uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCC4CCC4)c(C[NH3+])c3)ccc12 | 348.47 | 3.71322 | 75.78 | 5 | 26 | 2 | 3 | 0.737778 |
6pp0 | 1.97 | 2,020 | OUP | D | 503 | ki | = | 22.8 | uM | -4.642065 | MOAD | Ki=22.8uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCC4CCC4)c(C[NH3+])c3)ccc12 | 348.47 | 3.71322 | 75.78 | 5 | 26 | 2 | 3 | 0.737778 |
6pp1 | 1.76 | 2,020 | OU1 | A | 503 | ki | = | 21 | uM | -4.677781 | MOAD | Ki=21.0uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(C[NH3+])c3)ccc12 | 334.443 | 3.32312 | 75.78 | 5 | 25 | 2 | 3 | 0.751309 |
6pp1 | 1.76 | 2,020 | OU1 | B | 504 | ki | = | 21 | uM | -4.677781 | MOAD | Ki=21.0uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(C[NH3+])c3)ccc12 | 334.443 | 3.32312 | 75.78 | 5 | 25 | 2 | 3 | 0.751309 |
6pp1 | 1.76 | 2,020 | OU1 | C | 503 | ki | = | 21 | uM | -4.677781 | MOAD | Ki=21.0uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(C[NH3+])c3)ccc12 | 334.443 | 3.32312 | 75.78 | 5 | 25 | 2 | 3 | 0.751309 |
6pp1 | 1.76 | 2,020 | OU1 | D | 504 | ki | = | 21 | uM | -4.677781 | MOAD | Ki=21.0uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(C[NH3+])c3)ccc12 | 334.443 | 3.32312 | 75.78 | 5 | 25 | 2 | 3 | 0.751309 |
6pp2 | 2.02 | 2,020 | OUM | A | 503 | ki | = | 8.31 | uM | -5.080399 | MOAD | Ki=8.31uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(C[NH3+])c3)ccc12 | 395.486 | 3.985 | 99.57 | 5 | 30 | 2 | 4 | 0.533624 |
6pp2 | 2.02 | 2,020 | OUM | B | 503 | ki | = | 8.31 | uM | -5.080399 | MOAD | Ki=8.31uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(C[NH3+])c3)ccc12 | 395.486 | 3.985 | 99.57 | 5 | 30 | 2 | 4 | 0.533624 |
6pp2 | 2.02 | 2,020 | OUM | C | 503 | ki | = | 8.31 | uM | -5.080399 | MOAD | Ki=8.31uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(C[NH3+])c3)ccc12 | 395.486 | 3.985 | 99.57 | 5 | 30 | 2 | 4 | 0.533624 |
6pp2 | 2.02 | 2,020 | OUM | D | 503 | ki | = | 8.31 | uM | -5.080399 | MOAD | Ki=8.31uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(C[NH3+])c3)ccc12 | 395.486 | 3.985 | 99.57 | 5 | 30 | 2 | 4 | 0.533624 |
6pp3 | 1.95 | 2,020 | OS7 | A | 503 | ki | = | 23.7 | uM | -4.625252 | MOAD | Ki=23.7uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4ccccn4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pp3 | 1.95 | 2,020 | OS7 | B | 503 | ki | = | 23.7 | uM | -4.625252 | MOAD | Ki=23.7uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4ccccn4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
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