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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6uuy | 1.37 | 2,020 | QHM | A | 302 | kd | = | 2.5 | uM | -5.60206 | MOAD | Kd=2.5uM | A0A094ZWQ2 | Sulfotransferase | CC[NH+](CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | 357.499 | 2.2436 | 53.77 | 7 | 25 | 3 | 4 | 0.568632 |
6uuy | 1.37 | 2,020 | QHM | B | 302 | kd | = | 2.5 | uM | -5.60206 | MOAD | Kd=2.5uM | A0A094ZWQ2 | Sulfotransferase | CC[NH+](CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | 357.499 | 2.2436 | 53.77 | 7 | 25 | 3 | 4 | 0.568632 |
6uvj | 1.38 | 2,020 | QJ1 | A | 205 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | O60885 | Bromodomain-containing protein 4 | COC(=O)N1CCS[C@H](c2cccs2)CC1 | 257.38 | 2.9945 | 29.54 | 1 | 16 | 0 | 4 | 0.774322 |
6uvk | 2.2 | 2,020 | QHY | A | 301 | ki | = | 0.53 | uM | -6.275724 | MOAD | Ki=0.53uM | Q6XEC0 | Beta-lactamase | CCOc1ccccc1N1CCN(c2ncnc(N3CCC(C(=O)[O-])CC3)n2)CC1 | 411.486 | 0.5632 | 97.75 | 6 | 30 | 0 | 9 | 0.675264 |
6uvk | 2.2 | 2,020 | QHY | B | 301 | ki | = | 0.53 | uM | -6.275724 | MOAD | Ki=0.53uM | Q6XEC0 | Beta-lactamase | CCOc1ccccc1N1CCN(c2ncnc(N3CCC(C(=O)[O-])CC3)n2)CC1 | 411.486 | 0.5632 | 97.75 | 6 | 30 | 0 | 9 | 0.675264 |
6uvk | 2.2 | 2,020 | QHY | C | 301 | ki | = | 0.53 | uM | -6.275724 | MOAD | Ki=0.53uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CCOc1ccccc1N1CCN(c2ncnc(N3CCC(C(=O)[O-])CC3)n2)CC1 | 411.486 | 0.5632 | 97.75 | 6 | 30 | 0 | 9 | 0.675264 |
6uvk | 2.2 | 2,020 | QHY | D | 301 | ki | = | 0.53 | uM | -6.275724 | MOAD | Ki=0.53uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CCOc1ccccc1N1CCN(c2ncnc(N3CCC(C(=O)[O-])CC3)n2)CC1 | 411.486 | 0.5632 | 97.75 | 6 | 30 | 0 | 9 | 0.675264 |
6uvm | 1.51 | 2,020 | QJA | A | 201 | kd | = | 510 | uM | -3.29243 | MOAD | Kd=510.0uM | O60885 | Bromodomain-containing protein 4 | CC(=O)N1C=CS[C@H](c2cccs2)CC1 | 239.365 | 3.2458 | 20.31 | 1 | 15 | 0 | 3 | 0.74954 |
6uvp | 1.56 | 2,019 | QJJ | A | 401 | ic50 | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2([C@H]3C[C@@H]3NC(=O)c3ccc(F)cn3)COC[C@H]2CS1 | 337.4 | -1.1337 | 91.21 | 3 | 23 | 3 | 5 | 0.649031 |
6uvp | 1.56 | 2,019 | QJJ | B | 403 | ic50 | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2([C@H]3C[C@@H]3NC(=O)c3ccc(F)cn3)COC[C@H]2CS1 | 337.4 | -1.1337 | 91.21 | 3 | 23 | 3 | 5 | 0.649031 |
6uvp | 1.56 | 2,019 | QJJ | B | 401 | ic50 | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2([C@H]3C[C@@H]3NC(=O)c3ccc(F)cn3)COC[C@H]2CS1 | 337.4 | -1.1337 | 91.21 | 3 | 23 | 3 | 5 | 0.649031 |
6uvp | 1.56 | 2,019 | QJJ | B | 402 | ic50 | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | NC1=[NH+][C@@]2([C@H]3C[C@@H]3NC(=O)c3ccc(F)cn3)COC[C@H]2CS1 | 337.4 | -1.1337 | 91.21 | 3 | 23 | 3 | 5 | 0.649031 |
6uvv | 1.63 | 2,019 | QJV | A | 401 | ic50 | = | 6.64 | uM | -5.177832 | MOAD | ic50=6.64uM | P56817 | Beta-secretase 1 | CCCCNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=[NH+]2 | 298.432 | -0.9339 | 78.32 | 5 | 20 | 3 | 4 | 0.572943 |
6uvv | 1.63 | 2,019 | QJV | B | 401 | ic50 | = | 6.64 | uM | -5.177832 | MOAD | ic50=6.64uM | P56817 | Beta-secretase 1 | CCCCNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=[NH+]2 | 298.432 | -0.9339 | 78.32 | 5 | 20 | 3 | 4 | 0.572943 |
6uvy | 1.71 | 2,019 | QJP | A | 401 | ic50 | = | 0.99 | uM | -6.004365 | MOAD | ic50=0.99uM | P56817 | Beta-secretase 1 | C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=[NH+]2 | 310.443 | -1.078 | 78.32 | 4 | 21 | 3 | 4 | 0.617321 |
6uvy | 1.71 | 2,019 | QJP | B | 401 | ic50 | = | 0.99 | uM | -6.004365 | MOAD | ic50=0.99uM | P56817 | Beta-secretase 1 | C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=[NH+]2 | 310.443 | -1.078 | 78.32 | 4 | 21 | 3 | 4 | 0.617321 |
6uwp | 1.29 | 2,019 | QKA | A | 401 | ic50 | = | 0.028 | uM | -7.552842 | MOAD | ic50=0.028uM | P56817 | Beta-secretase 1 | C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=[NH+]2 | 387.533 | -0.798 | 98.11 | 5 | 27 | 3 | 6 | 0.612121 |
6uwp | 1.29 | 2,019 | QKA | B | 401 | ic50 | = | 0.028 | uM | -7.552842 | MOAD | ic50=0.028uM | P56817 | Beta-secretase 1 | C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=[NH+]2 | 387.533 | -0.798 | 98.11 | 5 | 27 | 3 | 6 | 0.612121 |
6uwu | 2.0 | 2,020 | QKP | A | 206 | ic50 | ~ | 70 | nM | -7.154902 | MOAD | ic50~70.0nM | O60885 | Bromodomain-containing protein 4 | COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)C[NH+]4CCN(C)CC4)c(C)c3)oc2c1 | 483.585 | 1.66404 | 85.81 | 8 | 35 | 2 | 7 | 0.504146 |
6uwv | 1.47 | 2,019 | QK7 | A | 401 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | P56817 | Beta-secretase 1 | C[C@@H]1C[C@H]1COC(C)(C)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=[NH+]2 | 402.588 | 0.881 | 78.24 | 6 | 28 | 2 | 6 | 0.73559 |
6uwv | 1.47 | 2,019 | QK7 | B | 401 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | P56817 | Beta-secretase 1 | C[C@@H]1C[C@H]1COC(C)(C)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=[NH+]2 | 402.588 | 0.881 | 78.24 | 6 | 28 | 2 | 6 | 0.73559 |
6uwx | 1.307 | 2,020 | QKD | A | 202 | kd | = | 290 | uM | -3.537602 | MOAD | Kd=290.0uM | O60885 | Bromodomain-containing protein 4 | CCOC(=O)N1CCS[C@H](c2cccs2)CC1 | 271.407 | 3.3846 | 29.54 | 2 | 17 | 0 | 4 | 0.825543 |
6uwy | 2.95 | 2,020 | QKG | A | 501 | ic50 | = | 25 | nM | -7.60206 | BindingDB | IC50=25nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ccc2c3ccnc(C)c3n(CCCC(N)=O)c2c1 | 297.358 | 2.77202 | 70.14 | 5 | 22 | 1 | 4 | 0.786897 |
6uwy | 2.95 | 2,020 | QKG | B | 501 | ic50 | = | 25 | nM | -7.60206 | BindingDB | IC50=25nM | Q13627,Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ccc2c3ccnc(C)c3n(CCCC(N)=O)c2c1 | 297.358 | 2.77202 | 70.14 | 5 | 22 | 1 | 4 | 0.786897 |
6uwy | 2.95 | 2,020 | QKG | C | 501 | ic50 | = | 25 | nM | -7.60206 | BindingDB | IC50=25nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ccc2c3ccnc(C)c3n(CCCC(N)=O)c2c1 | 297.358 | 2.77202 | 70.14 | 5 | 22 | 1 | 4 | 0.786897 |
6uwy | 2.95 | 2,020 | QKG | D | 501 | ic50 | = | 25 | nM | -7.60206 | BindingDB | IC50=25nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ccc2c3ccnc(C)c3n(CCCC(N)=O)c2c1 | 297.358 | 2.77202 | 70.14 | 5 | 22 | 1 | 4 | 0.786897 |
6ux1 | 1.36 | 2,020 | SAL | A | 303 | ic50 | = | 6.6 | mM | -2.180456 | MOAD | ic50=6.6mM | P00918 | Carbonic anhydrase 2 | O=C([O-])c1ccccc1O | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
6ux9 | 1.71 | 2,020 | UHJ | A | 4000 | ic50 | = | 270 | nM | -6.568636 | BindingDB | IC50=270nM | P48426 | Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | CS(=O)(=O)Nc1ccc(-c2cncc(C=C3SC(=N)NC3=O)c2)cc1 | 374.447 | 2.25877 | 112.01 | 4 | 25 | 3 | 6 | 0.710825 |
6ux9 | 1.71 | 2,020 | UHJ | B | 4000 | ic50 | = | 270 | nM | -6.568636 | BindingDB | IC50=270nM | P48426 | Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | CS(=O)(=O)Nc1ccc(-c2cncc(/C=C3\SC(=N)NC3=O)c2)cc1 | 374.447 | 2.25877 | 112.01 | 4 | 25 | 3 | 6 | 0.710825 |
6uxj | 1.4 | 2,020 | FFO | A | 502 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | A0A0R0IK90,A0A0R0IK90 | Serine hydroxymethyltransferase,Serine hydroxymethyltransferase | Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 | 471.43 | -3.4005 | 225.5 | 10 | 34 | 5 | 11 | 0.214556 |
6uxj | 1.4 | 2,020 | FFO | B | 502 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | A0A0R0IK90,A0A0R0IK90 | Serine hydroxymethyltransferase,Serine hydroxymethyltransferase | Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 | 471.43 | -3.4005 | 225.5 | 10 | 34 | 5 | 11 | 0.214556 |
6uxj | 1.4 | 2,020 | FFO | C | 803 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | A0A0R0IK90,A0A0R0IK90 | Serine hydroxymethyltransferase,Serine hydroxymethyltransferase | Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 | 471.43 | -3.4005 | 225.5 | 10 | 34 | 5 | 11 | 0.214556 |
6uxj | 1.4 | 2,020 | FFO | D | 705 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | A0A0R0IK90,A0A0R0IK90 | Serine hydroxymethyltransferase,Serine hydroxymethyltransferase | Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 | 471.43 | -3.4005 | 225.5 | 10 | 34 | 5 | 11 | 0.214556 |
6uxx | 2.69 | 2,020 | QL1 | A | 701 | ec50 | = | 4,600 | nM | -5.337242 | BindingDB | EC50=4600nM | O14744 | Protein arginine N-methyltransferase 5 | COc1ccc([C@@]2([C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)[NH+]=C(N)N(C)C2=O)cc1 | 354.474 | 0.9742 | 69.53 | 3 | 26 | 2 | 3 | 0.849968 |
6uxy | 2.57 | 2,020 | QKY | A | 701 | ec50 | = | 50 | nM | -7.30103 | BindingDB | EC50=50nM | O14744 | Protein arginine N-methyltransferase 5 | CN1C(=O)[C@@](CCC2CCCCC2)(c2ccccc2)[NH+]=C1N | 300.426 | 1.1097 | 60.3 | 4 | 22 | 2 | 2 | 0.874901 |
6uy4 | 2.796 | 2,020 | QLA | A | 401 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | G4VFD7 | Dihydroorotate dehydrogenase | O=C1C([O-])=C(Nc2ccc(F)cc2)C(=O)c2ccccc21 | 282.25 | 1.8887 | 69.23 | 2 | 21 | 1 | 4 | 0.912843 |
6uya | 1.74 | 2,019 | QL7 | A | 501 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.50nM,IC50=0.190000nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O | 482.516 | 1.883 | 112.3 | 6 | 35 | 2 | 8 | 0.551779 |
6uya | 1.74 | 2,019 | QL7 | B | 502 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.50nM,IC50=0.190000nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O | 482.516 | 1.883 | 112.3 | 6 | 35 | 2 | 8 | 0.551779 |
6uya | 1.74 | 2,019 | QL7 | C | 501 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.50nM,IC50=0.190000nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O | 482.516 | 1.883 | 112.3 | 6 | 35 | 2 | 8 | 0.551779 |
6uya | 1.74 | 2,019 | QL7 | D | 501 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.50nM,IC50=0.190000nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O | 482.516 | 1.883 | 112.3 | 6 | 35 | 2 | 8 | 0.551779 |
6uyb | 1.543 | 2,020 | QSJ | A | 602 | kd | = | 6.2 | uM | -5.207608 | MOAD | Kd=6.2uM | Q15562,Q15562 | Transcriptional enhancer factor TEF-4,Transcriptional enhancer factor TEF-4 | COc1c(C)cc(N2C[C@@H](O)[C@@H](O)C2=O)cc1/C=C/c1ccc(Cl)cc1 | 373.836 | 2.89582 | 70 | 4 | 26 | 2 | 4 | 0.808384 |
6uyb | 1.543 | 2,020 | QSJ | B | 602 | kd | = | 6.2 | uM | -5.207608 | MOAD | Kd=6.2uM | Q15562,Q15562 | Transcriptional enhancer factor TEF-4,Transcriptional enhancer factor TEF-4 | COc1c(C)cc(N2C[C@@H](O)[C@@H](O)C2=O)cc1/C=C/c1ccc(Cl)cc1 | 373.836 | 2.89582 | 70 | 4 | 26 | 2 | 4 | 0.808384 |
6uyc | 1.658 | 2,020 | QLV | A | 501 | kd | = | 229 | nM | -6.640165 | MOAD | Kd=229.0nM | Q15562,Q15562 | Transcriptional enhancer factor TEF-4,Transcriptional enhancer factor TEF-4 | COc1ncc(NS(C)(=O)=O)cc1/C=C/C1CCC(F)(F)CC1 | 346.399 | 3.3004 | 68.29 | 5 | 23 | 1 | 4 | 0.888123 |
6uyc | 1.658 | 2,020 | QLV | B | 502 | kd | = | 229 | nM | -6.640165 | MOAD | Kd=229.0nM | Q15562,Q15562 | Transcriptional enhancer factor TEF-4,Transcriptional enhancer factor TEF-4 | COc1ncc(NS(C)(=O)=O)cc1/C=C/C1CCC(F)(F)CC1 | 346.399 | 3.3004 | 68.29 | 5 | 23 | 1 | 4 | 0.888123 |
6uzu | 1.5 | 2,020 | 6LU | A | 302 | ki | = | 7 | nM | -8.154902 | MOAD | Ki=7.0nM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)cc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 | 319.386 | 2.59484 | 101.29 | 3 | 22 | 3 | 3 | 0.810066 |
6v0n | 2.11 | 2,020 | SFG | A | 701 | ic50 | = | 8,600 | nM | -5.065502 | BindingDB | IC50=8600nM | O14744 | Protein arginine N-methyltransferase 5 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 382.401 | -4.8311 | 214.72 | 7 | 27 | 5 | 10 | 0.30973 |
6v0o | 2.86 | 2,020 | SFG | A | 701 | ic50 | = | 8,600 | nM | -5.065502 | BindingDB | IC50=8600nM | O14744 | Protein arginine N-methyltransferase 5 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 382.401 | -4.8311 | 214.72 | 7 | 27 | 5 | 10 | 0.30973 |
6v0p | 1.88 | 2,020 | SFG | A | 704 | ic50 | = | 8,600 | nM | -5.065502 | BindingDB | IC50=8600nM | O14744 | Protein arginine N-methyltransferase 5 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 382.401 | -4.8311 | 214.72 | 7 | 27 | 5 | 10 | 0.30973 |
6v0q | 1.69 | 2,020 | EAE | A | 305 | kd | = | 4,200 | nM | -5.376751 | MOAD | Kd=4200.0nM | Q9NPI1,Q9NPI1 | Bromodomain-containing protein 7,Bromodomain-containing protein 7 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6v0q | 1.69 | 2,020 | EAE | B | 301 | kd | = | 4,200 | nM | -5.376751 | MOAD | Kd=4200.0nM | Q9NPI1,Q9NPI1 | Bromodomain-containing protein 7,Bromodomain-containing protein 7 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6v0q | 1.69 | 2,020 | EAE | C | 302 | kd | = | 4,200 | nM | -5.376751 | MOAD | Kd=4200.0nM | Q9NPI1,Q9NPI1 | Bromodomain-containing protein 7,Bromodomain-containing protein 7 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6v0q | 1.69 | 2,020 | EAE | D | 302 | kd | = | 4,200 | nM | -5.376751 | MOAD | Kd=4200.0nM | Q9NPI1,Q9NPI1 | Bromodomain-containing protein 7,Bromodomain-containing protein 7 | CCN1C(=CC(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6v0s | 2.4 | 2,020 | EAE | A | 301 | kd | = | 16,000 | nM | -4.79588 | MOAD | Kd=16000.0nM | Q9H8M2,Q9H8M2 | Bromodomain-containing protein 9,Bromodomain-containing protein 9 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6v0s | 2.4 | 2,020 | EAE | B | 301 | kd | = | 16,000 | nM | -4.79588 | MOAD | Kd=16000.0nM | Q9H8M2,Q9H8M2 | Bromodomain-containing protein 9,Bromodomain-containing protein 9 | CCN1C(=CC(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6v0u | 1.4 | 2,020 | BMF | A | 201 | kd | = | 392 | nM | -6.406714 | MOAD | Kd=392.0nM | O60885 | Bromodomain-containing protein 4 | CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12 | 404.452 | 2.34804 | 127.58 | 5 | 28 | 2 | 8 | 0.667879 |
6v0x | 1.5 | 2,020 | B49 | A | 301 | kd | = | 277 | uM | -3.55752 | MOAD | Kd=277.0uM | Q9H8M2 | Bromodomain-containing protein 9 | CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | 399.49 | 1.91784 | 78.43 | 7 | 29 | 4 | 2 | 0.537026 |
6v14 | 1.7 | 2,020 | QMG | A | 301 | kd | = | 82 | nM | -7.086186 | MOAD | Kd=82.0nM | Q9H8M2 | Bromodomain-containing protein 9 | CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12 | 333.391 | 3.40452 | 63.47 | 4 | 25 | 1 | 4 | 0.74434 |
6v16 | 1.9 | 2,020 | QMG | A | 301 | kd | = | 556 | nM | -6.254925 | MOAD | Kd=556.0nM | Q9NPI1 | Bromodomain-containing protein 7 | CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12 | 333.391 | 3.40452 | 63.47 | 4 | 25 | 1 | 4 | 0.74434 |
6v16 | 1.9 | 2,020 | QMG | B | 301 | kd | = | 556 | nM | -6.254925 | MOAD | Kd=556.0nM | Q9NPI1,Q9NPI1 | Bromodomain-containing protein 7,Bromodomain-containing protein 7 | CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12 | 333.391 | 3.40452 | 63.47 | 4 | 25 | 1 | 4 | 0.74434 |
6v17 | 2.05 | 2,020 | H1B | A | 302 | kd | = | 148 | nM | -6.829738 | MOAD | Kd=148.0nM | Q9NPI1 | Bromodomain-containing protein 7 | CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=[NH+]C3CCS(=O)(=O)CC3)cc2c1=O | 498.572 | 2.1318 | 96.13 | 4 | 33 | 2 | 5 | 0.425637 |
6v17 | 2.05 | 2,020 | H1B | B | 301 | kd | = | 148 | nM | -6.829738 | MOAD | Kd=148.0nM | Q9NPI1 | Bromodomain-containing protein 7 | CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=[NH+]C3CCS(=O)(=O)CC3)cc2c1=O | 498.572 | 2.1318 | 96.13 | 4 | 33 | 2 | 5 | 0.425637 |
6v1b | 1.35 | 2,020 | H1B | A | 302 | kd | = | 37 | nM | -7.431798 | MOAD | Kd=37.0nM | Q9H8M2 | Bromodomain-containing protein 9 | CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=[NH+]C3CCS(=O)(=O)CC3)cc2c1=O | 498.572 | 2.1318 | 96.13 | 4 | 33 | 2 | 5 | 0.425637 |
6v1b | 1.35 | 2,020 | H1B | B | 301 | kd | = | 37 | nM | -7.431798 | MOAD | Kd=37.0nM | Q9H8M2 | Bromodomain-containing protein 9 | CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=[NH+]C3CCS(=O)(=O)CC3)cc2c1=O | 498.572 | 2.1318 | 96.13 | 4 | 33 | 2 | 5 | 0.425637 |
6v1e | 2.3 | 2,020 | 5SW | A | 301 | kd | = | 121 | nM | -6.917215 | MOAD | Kd=121.0nM | Q9NPI1 | Bromodomain-containing protein 7 | COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C[NH+](C)C | 354.43 | 1.2622 | 57.79 | 5 | 26 | 1 | 5 | 0.749548 |
6v1f | 2.0 | 2,020 | 5U6 | A | 301 | kd | = | 418 | nM | -6.378824 | MOAD | Kd=418.0nM | Q9NPI1 | Bromodomain-containing protein 7 | COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1C[NH+](C)C | 354.43 | 1.2622 | 57.79 | 5 | 26 | 1 | 5 | 0.749548 |
6v1h | 1.93 | 2,020 | BMF | A | 301 | kd | = | 114 | nM | -6.943095 | MOAD | Kd=114.0nM | Q9NPI1 | Bromodomain-containing protein 7 | CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12 | 404.452 | 2.34804 | 127.58 | 5 | 28 | 2 | 8 | 0.667879 |
6v1k | 1.75 | 2,020 | 5SW | A | 201 | kd | >= | 10,000 | nM | -5 | BindingDB | IC50=>100000nM,Kd=>10000nM | O60885 | Bromodomain-containing protein 4 | COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C[NH+](C)C | 354.43 | 1.2622 | 57.79 | 5 | 26 | 1 | 5 | 0.749548 |
6v1l | 2.1 | 2,020 | 5U6 | A | 201 | kd | = | 418 | nM | -6.378824 | MOAD | Kd=418.0nM | O60885 | Bromodomain-containing protein 4 | COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1C[NH+](C)C | 354.43 | 1.2622 | 57.79 | 5 | 26 | 1 | 5 | 0.749548 |
6v1u | 1.73 | 2,020 | QMG | A | 201 | kd | >= | 10,000 | nM | -5 | BindingDB | Kd=>10000nM | O60885 | Bromodomain-containing protein 4 | CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12 | 333.391 | 3.40452 | 63.47 | 4 | 25 | 1 | 4 | 0.74434 |
6v2f | 2.0 | 2,020 | QNG | A | 300 | kd | = | 240 | pM | -9.619789 | MOAD | Kd=240.0pM | P12493,P12493 | HIV-1 capsid,HIV-1 capsid | CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O | 968.296 | 7.6628 | 157.94 | 11 | 64 | 2 | 10 | 0.10097 |
6v2f | 2.0 | 2,020 | QNG | B | 300 | kd | = | 240 | pM | -9.619789 | MOAD | Kd=240.0pM | P12493,P12493,P12493,P12493 | HIV-1 capsid,HIV-1 capsid,HIV-1 capsid,HIV-1 capsid | CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O | 968.296 | 7.6628 | 157.94 | 11 | 64 | 2 | 10 | 0.10097 |
6v2f | 2.0 | 2,020 | QNG | C | 300 | kd | = | 240 | pM | -9.619789 | MOAD | Kd=240.0pM | P12493,P12493 | HIV-1 capsid,HIV-1 capsid | CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O | 968.296 | 7.6628 | 157.94 | 11 | 64 | 2 | 10 | 0.10097 |
6v2f | 2.0 | 2,020 | QNG | D | 300 | kd | = | 240 | pM | -9.619789 | MOAD | Kd=240.0pM | P12493,P12493 | HIV-1 capsid,HIV-1 capsid | CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O | 968.296 | 7.6628 | 157.94 | 11 | 64 | 2 | 10 | 0.10097 |
6v2f | 2.0 | 2,020 | QNG | E | 300 | kd | = | 240 | pM | -9.619789 | MOAD | Kd=240.0pM | P12493,P12493 | HIV-1 capsid,HIV-1 capsid | CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O | 968.296 | 7.6628 | 157.94 | 11 | 64 | 2 | 10 | 0.10097 |
6v2f | 2.0 | 2,020 | QNG | F | 300 | kd | = | 240 | pM | -9.619789 | MOAD | Kd=240.0pM | P12493,P12493 | HIV-1 capsid,HIV-1 capsid | CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O | 968.296 | 7.6628 | 157.94 | 11 | 64 | 2 | 10 | 0.10097 |
6v2u | 3.78 | 2,020 | P06 | A | 801 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000000nM,EC50=529nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 | 519.574 | 5.3649 | 110.86 | 5 | 35 | 2 | 7 | 0.367049 |
6v2u | 3.78 | 2,020 | P06 | B | 801 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000000nM,EC50=529nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 | 519.574 | 5.3649 | 110.86 | 5 | 35 | 2 | 7 | 0.367049 |
6v3h | NMR | 2,020 | QO1 | A | 1421 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4nM | Q6T3U3 | NPC1-like intracellular cholesterol transporter 1 | CS(=O)(=O)NCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1 | 697.714 | -0.1194 | 205.99 | 11 | 49 | 5 | 11 | 0.131966 |
6v4c | 1.97 | 2,020 | ADP | A | 301 | kd | = | 32.68 | nM | -7.485718 | MOAD | Kd=32.68nM | A0A1S4K3K8 | Long form D7clu1 salivary protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
6v52 | 1.78 | 2,020 | QPV | A | 501 | ic50 | = | 9.2 | nM | -8.036212 | BindingDB | IC50=9.2nM | P14902,P14902 | Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1 | CCCNC(=O)C1(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CCC1 | 370.88 | 4.5402 | 58.2 | 6 | 26 | 2 | 2 | 0.783766 |
6v52 | 1.78 | 2,020 | QPV | B | 501 | ic50 | = | 9.2 | nM | -8.036212 | BindingDB | IC50=9.2nM | P14902,P14902 | Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1 | CCCNC(=O)C1(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CCC1 | 370.88 | 4.5402 | 58.2 | 6 | 26 | 2 | 2 | 0.783766 |
6v5n | 2.4 | 2,020 | QP7 | A | 1101 | ic50 | <= | 0.5 | nM | -9.30103 | BindingDB | IC50=<0.500000nM | P00533,P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor,Epidermal growth factor receptor | OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1 | 412.468 | 5.351 | 77.59 | 6 | 31 | 3 | 3 | 0.35174 |
6v5n | 2.4 | 2,020 | QP7 | B | 1101 | ic50 | <= | 0.5 | nM | -9.30103 | BindingDB | IC50=<0.500000nM | P00533,P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor,Epidermal growth factor receptor | OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1 | 412.468 | 5.351 | 77.59 | 6 | 31 | 3 | 3 | 0.35174 |
6v5n | 2.4 | 2,020 | QP7 | C | 1101 | ic50 | <= | 0.5 | nM | -9.30103 | BindingDB | IC50=<0.500000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1 | 412.468 | 5.351 | 77.59 | 6 | 31 | 3 | 3 | 0.35174 |
6v5n | 2.4 | 2,020 | QP7 | D | 1101 | ic50 | <= | 0.5 | nM | -9.30103 | BindingDB | IC50=<0.500000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1 | 412.468 | 5.351 | 77.59 | 6 | 31 | 3 | 3 | 0.35174 |
6v6l | 2.19 | 2,020 | QQA | A | 501 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P49841 | Glycogen synthase kinase-3 beta | C[N@@H+]1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1 | 532.412 | 2.3261 | 143.75 | 8 | 36 | 4 | 8 | 0.196712 |
6v6z | 1.6 | 2,020 | Q5Y | A | 703 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | Q14145 | Kelch-like ECH-associated protein 1 | COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | 555.61 | 2.603 | 142.14 | 10 | 38 | 1 | 8 | 0.314723 |
6v6z | 1.6 | 2,020 | Q5Y | B | 707 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | 555.61 | 2.603 | 142.14 | 10 | 38 | 1 | 8 | 0.314723 |
6v6z | 1.6 | 2,020 | Q5Y | C | 706 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | 555.61 | 2.603 | 142.14 | 10 | 38 | 1 | 8 | 0.314723 |
6v6z | 1.6 | 2,020 | Q5Y | D | 704 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | 555.61 | 2.603 | 142.14 | 10 | 38 | 1 | 8 | 0.314723 |
6v74 | 2.32 | 2,020 | ASN | C | 604 | kd | = | 27 | uM | -4.568636 | MOAD | Kd=27.0uM | P14618 | Pyruvate kinase PKM | NC(=O)C[C@H]([NH3+])C(=O)[O-] | 132.119 | -3.7778 | 110.86 | 3 | 9 | 2 | 3 | 0.410661 |
6v7a | 2.08741757573 | 2,020 | QQG | A | 804 | ic50 | = | 264.4 | nM | -6.577739 | MOAD | ic50=264.4nM | F8W4B7 | Hdac6 protein | CN1C[C@]2(CC[N@H+](Cc3ccc(C(=O)NO)cc3)CC2)c2ccccc21 | 352.458 | 1.3721 | 57.01 | 3 | 26 | 3 | 3 | 0.577716 |
6v7w | 3.0 | 2,020 | OHN | B | 301 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084 | Transcriptional regulator LasR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
6v7w | 3.0 | 2,020 | OHN | E | 301 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084,P25084 | Transcriptional regulator LasR,Transcriptional regulator LasR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
6v7x | 2.9 | 2,020 | OHN | B | 301 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084 | Transcriptional regulator LasR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
6v87 | 2.4 | 2,019 | OHT | A | 601 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | Estrogen receptor | CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
6v87 | 2.4 | 2,019 | OHT | B | 601 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | Estrogen receptor | CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
6v8b | 3.13 | 2,020 | QRY | A | 1701 | ic50 | = | 2,500 | nM | -5.60206 | BindingDB | IC50=2500nM | Q09472 | Histone acetyltransferase p300 | NS(=O)(=O)c1ccc(CC[NH2+][C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 | 434.541 | 2.5454 | 109.63 | 8 | 31 | 3 | 3 | 0.370769 |
6v8k | 1.84 | 2,020 | COA | A | 1701 | ic50 | = | 45,940 | nM | -4.337809 | BindingDB | IC50=45940nM | Q09472 | Histone acetyltransferase p300 | CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
6v8n | 2.3 | 2,020 | QS1 | A | 1704 | ic50 | <= | 0.5 | nM | -9.30103 | BindingDB | IC50=<0.500000nM | Q09472 | Histone acetyltransferase p300 | C[C@H](C[NH2+][C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1 | 451.554 | 3.40068 | 100.21 | 8 | 34 | 2 | 5 | 0.428769 |
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