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SMILES stringlengths 10 140 ⌀ | Molecule Name stringlengths 15 20 ⌀ | Target Name stringclasses 3
values | Type stringclasses 2
values | label float64 0 1 ⌀ | LF_score float64 -13.7 0 ⌀ | GN_score float64 -16.23 34.6 ⌀ | DD_score float64 -7.55 1.09 ⌀ | RMSD_Energy float64 -30.15 99 ⌀ | __index_level_0__ int64 82.6k 194k ⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=C(C[NH+]1CCC[C@@H]1c1cccs1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 | C13040771_decoy | MK14 | Decoy | 0 | -6.67766 | -6.88 | -4.21 | -3.944202 | 190,160 |
Cc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2cccc(Br)c2)cc1 | C38651468_decoy | MK14 | Decoy | 0 | -6.68088 | -7.66 | -1.64 | -5.073706 | 183,704 |
CCC(CC)CNC(=O)[C@@H]1CN(C(=O)c2cccnc2Oc2ccc(Cl)cc2)CC12CC[NH2+]CC2 | C39666845_decoy | MK14 | Decoy | 0 | -7.96692 | -4.4 | -4.28 | -4.723454 | 174,294 |
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(NC(=O)Nc3cccc(F)c3)cc2)N2CCCSC2=N1 | C16613956_decoy | WEE1 | Decoy | 0 | -8.35472 | -8.72 | -1.84 | -9.953274 | 114,271 |
O=S(=O)(c1ccc(Br)s1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 | C12693504_decoy | MK14 | Decoy | 0 | -7.29154 | -4.43 | -2.46 | -2.745504 | 192,134 |
O=S(=O)(Oc1ccccc1)[C@@H]1CN(c2ccc(Cc3ccccc3)cc2Cc2ccccc2)CC[NH2+]1 | C39528087_decoy | MK14 | Decoy | 0 | -6.52549 | -6.54 | -2.99 | -3.939954 | 162,658 |
NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 | C01181258_decoy | MK14 | Decoy | 0 | -7.23229 | -4.71 | -1.8 | -3.492014 | 184,297 |
CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O | C01374670_decoy | MK14 | Decoy | 0 | -6.91672 | -5.89 | -2.19 | -3.863672 | 186,011 |
CC(=O)Oc1ccccc1C(=O)N1C[C@H](C(=O)NCc2ccc(C)cc2)C2(CC[NH2+]CC2)C1 | C39634230_decoy | MK14 | Decoy | 0 | -5.95049 | -5.21 | -1.93 | -3.596496 | 161,833 |
CN1OC[C@@H](S(=O)(=O)NCc2ccccc2)[C@H]1c1cc[nH+]c2ccccc12 | C35917208_decoy | MK14 | Decoy | 0 | -7.96179 | -5.78 | -1.99 | -4.781492 | 190,987 |
Oc1c(Br)cc(Br)cc1/C=N/N1C(=S)[NH+]=N[C@@H]1c1ccccc1Cl | C38966169_decoy2 | MK14 | Decoy | 0 | -7.24029 | -6.07 | null | -3.503231 | 172,919 |
CC(C)(C)c1cnc(CN(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1 | C58745570_decoy | MK14 | Decoy | 0 | -6.77797 | -5.1 | -3.19 | -3.620588 | 181,164 |
CSc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCC(C)C)cc1 | C01466742_decoy | MK14 | Decoy | 0 | -5.36564 | -5.35 | -2.34 | -3.077459 | 178,082 |
Nc1c(C(=O)c2ccc([N+](=O)[O-])cc2)sc2nc3c(cc12)CCC3 | C00496275_decoy | MK14 | Decoy | 0 | -7.71407 | -4.79 | -0.55 | -3.387623 | 187,026 |
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 | C09510383_decoy | WEE1 | Decoy | 0 | -6.65108 | -4.93 | -2.98 | -3.573141 | 113,607 |
O=C1N[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CCCCCCC1 | C66995784_decoy | MK14 | Decoy | 0 | -7.82265 | -4.67 | -1.09 | -3.280539 | 164,671 |
N#C[C@@H]1C2=C(CCCCCC2)S[C@@H]1NC(=O)CSc1nc(N)cc(=O)[nH]1 | C39962496_decoy | MK14 | Decoy | 0 | -7.98845 | -6.47 | -2.41 | -4.86431 | 180,146 |
Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)c1 | C58846610_decoy | MK14 | Decoy | 0 | -9.08213 | -6.14 | -2.34 | -3.896854 | 169,219 |
C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1c(Cl)c2ccccc2n1C | C41687424_decoy | MK14 | Decoy | 0 | -7.18499 | -6.56 | -1.79 | -5.424264 | 178,042 |
CCCC(=O)N[C@@H]1Nc2cc([N-]S(=O)(=O)c3c[nH+]c[nH]3)ccc2S1 | C63743440_decoy | MK14 | Decoy | 0 | -7.44329 | -4.25 | -0.73 | -3.298744 | 183,064 |
C[C@H]([NH3+])[C@H](N1CC[C@H]([NH+]2CCCCC2)C1)C(C)(C)C | C62977775_decoy | CXCR4 | Decoy | 0 | -6.39719 | -6.17 | -0.64 | -5.842354 | 83,429 |
COc1ccc(O[C@H](C)CNC(=O)[C@H]2CN(C(=O)[C@H](Oc3ccccc3)C(C)C)CC23CC[NH2+]CC3)cc1 | C39665829_decoy | WEE1 | Decoy | 0 | -9.70545 | -8.72 | -2.95 | -9.325423 | 111,234 |
C[C@@H]1[C@@H]([C@@H](C)[NH2+]C[C@@H]2C=NN=C2c2ccc(Cl)cc2)C=NN1c1ccccc1 | C39421463_decoy | MK14 | Decoy | 0 | -7.95408 | -5.22 | -1.2 | -4.347676 | 164,595 |
Cc1ccsc1/C=C1\Oc2cc(OC(=O)c3cc4cc(Cl)ccc4o3)ccc2C1=O | C41353296_decoy | MK14 | Decoy | 0 | -8.1823 | -5.75 | -2.02 | -3.885222 | 181,320 |
O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1 | C21359393_decoy | MK14 | Decoy | 0 | -7.8218 | -5.79 | -1.93 | -4.47576 | 167,845 |
O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)N(c2ccc(O)cc2)C1=O)Nc1ccc(F)cc1 | C16713018_decoy | MK14 | Decoy | 0 | -8.34036 | -5.82 | -3.32 | -4.908307 | 183,934 |
COc1cccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)c1 | C39879244_decoy | MK14 | Decoy | 0 | -6.05585 | -5.74 | -2.4 | -3.707697 | 184,508 |
CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(N2CCC(C)CC2)cc1)S(C)(=O)=O | C22332998_decoy | MK14 | Decoy | 0 | -6.65481 | -6.44 | -3.05 | -5.41704 | 166,342 |
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c(=O)n(C)c1=O | C03340923_decoy | MK14 | Decoy | 0 | -8.50972 | -5.86 | -3 | -5.843884 | 164,280 |
O=C(/N=c1\[nH]c2ccccc2n1-c1ccccc1)c1ccc(N2CCCS2(=O)=O)cc1 | C59310129_decoy | MK14 | Decoy | 0 | -5.54061 | -5.38 | -2.85 | -2.787687 | 161,316 |
COc1ccc(Nc2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)s2)cc1 | C09507302_decoy | MK14 | Decoy | 0 | -7.98807 | -6.56 | -1.88 | -4.684102 | 164,374 |
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)[NH+]3CCCC3)ccc21 | C09135601_decoy | WEE1 | Decoy | 0 | -8.47588 | -10.13 | -1.91 | -8.772405 | 111,008 |
Cc1ccc(-c2n[nH]cc2C[NH2+]Cc2ccc(S(=O)(=O)NC3CC3)cc2)o1 | C62252496_decoy | MK14 | Decoy | 0 | -8.229 | -4.76 | -3.19 | -4.193857 | 169,963 |
CCC1(CC)O[C@H](c2cc(Cl)c(O)c(OC)c2)Nc2ccccc21 | C00095059_decoy | MK14 | Decoy | 0 | -8.66169 | -5.01 | -1.94 | -3.71494 | 184,228 |
Oc1c(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c(O)c1Br | C08386447_decoy | MK14 | Decoy | 0 | -8.32609 | -5.82 | -0.44 | -4.036592 | 176,612 |
COc1nc2[nH]cc(C(=O)C(=O)N3CCC(O)C3)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1 | CHEMBL244172_active | MK14 | Active | 1 | -5.79629 | -7.3 | -1.33 | -4.349993 | 157,506 |
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCc1ccccc1 | C02376008_decoy | MK14 | Decoy | 0 | -7.20065 | -5.43 | -1.68 | -3.746266 | 182,572 |
N#Cc1ccc(OCC(=O)NN=C2CCCC[C@@H]2C2CCCCC2)cc1 | C05788487_decoy | MK14 | Decoy | 0 | -7.95346 | -6.53 | -1.34 | -5.096323 | 190,929 |
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2[C@H]1C=c2ccccc2=[NH+]1 | C63393840_decoy | MK14 | Decoy | 0 | -5.82316 | -5.21 | -0.72 | -3.477909 | 175,162 |
CCCC[C@@H](C)NS(=O)(=O)c1ccc(C#CCO)cc1Cl | C50891038_decoy | MK14 | Decoy | 0 | -9.48693 | -4.34 | -1.81 | -4.712316 | 177,903 |
C[C@@H]1[NH+]=c2ccc(F)cc2=C1CCNC(=O)C1CCN(C(=O)c2ccccc2Br)CC1 | C63280103_decoy | WEE1 | Decoy | 0 | -8.43205 | -9.72 | -1.54 | -7.682883 | 111,645 |
CCOc1ccc([C@@H]2C[C@H](c3ccc(Cl)c(Cl)c3)Nc3[nH+]c4ccccc4n32)cc1 | C09292782_decoy | MK14 | Decoy | 0 | -6.64153 | -4.49 | -0.89 | -3.042464 | 170,901 |
Cc1cc(C)c2cc(C[NH+](CCO)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 | C13499075_decoy | MK14 | Decoy | 0 | -6.6675 | -6.27 | -1.95 | -3.708168 | 183,485 |
C[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 | C42645983_decoy | MK14 | Decoy | 0 | -6.56541 | -4.34 | -1.54 | -3.002187 | 184,203 |
Cc1noc(CCCNC(=O)Nc2nnc(C)s2)n1 | C67014529_decoy | CXCR4 | Decoy | 0 | -6.84572 | -7.19 | -2.13 | -3.402014 | 85,636 |
CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)CC(C)(C)C)cc21 | C08959700_decoy | MK14 | Decoy | 0 | -5.92255 | -3.83 | -1.61 | -2.46575 | 190,934 |
CCCCn1c(C[NH+]2CCC[C@]3(CCC[NH+](C)C3)C2)cnc1S(=O)(=O)CC | C12434243_decoy | CXCR4 | Decoy | 0 | -8.46227 | -7.73 | -2.75 | -7.394214 | 85,499 |
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N | C06462075_decoy | WEE1 | Decoy | 0 | -8.10907 | -6.16 | -1.64 | -6.343235 | 113,955 |
CCc1ccc(/C=N\Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 | C31892754_decoy | MK14 | Decoy | 0 | -6.61983 | -7.78 | -3.3 | -4.207778 | 189,641 |
Cc1cc(C)c(C#N)c(SCc2n[nH]c3c2[C@H](c2ccccc2C(F)(F)F)C(C#N)=C(N)O3)n1 | C00988964_decoy | MK14 | Decoy | 0 | -6.5193 | -5.37 | -2.84 | -3.110807 | 177,773 |
CC[C@]1(C)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)C1=O | C12809789_decoy | MK14 | Decoy | 0 | -5.76356 | -5.06 | -1.9 | -2.851567 | 182,185 |
O=C(c1ccc2ccccc2n1)N1CCC(Oc2nc3ccccc3s2)CC1 | C49430743_decoy | MK14 | Decoy | 0 | -8.34932 | -5.67 | -0.73 | -3.85248 | 192,102 |
C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2[C@@H]1c1ccc(OCCCC)c(OC)c1 | C39914531_decoy | MK14 | Decoy | 0 | -6.53156 | -5.5 | -1.37 | -3.641442 | 162,554 |
COc1ccc([C@H]2CSC[C@@H](C(=O)NCCc3ccc(C)cc3)[NH2+]2)c(OC)c1 | C44167737_decoy | MK14 | Decoy | 0 | -8.06409 | -5.96 | -1.35 | -4.034417 | 160,911 |
O=c1[nH]c(Cc2ccccc2)nc2sc3c(c12)CCC3 | C00348250_decoy | MK14 | Decoy | 0 | -7.46045 | -8.2 | -0.96 | -6.369879 | 185,772 |
Cc1ccc(Cl)c(O[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 | C17097325_decoy | MK14 | Decoy | 0 | -10.379 | -4.8 | -1.25 | -4.916495 | 193,440 |
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(SC(F)(F)F)cc3)CC2)cc1C(N)=O | C12929084_decoy | WEE1 | Decoy | 0 | -7.60205 | -6.61 | -2.67 | -5.341083 | 114,114 |
O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)N[C@@H]1CCC[C@H](C(F)(F)F)C1 | C66344561_decoy | MK14 | Decoy | 0 | -7.25551 | -5.05 | -1.82 | -3.295335 | 178,370 |
COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3CC[NH+]2Cc2csc3ccc(Cl)cc23)c1 | C39227966_decoy | MK14 | Decoy | 0 | -7.44924 | -5.23 | -3.63 | -3.53358 | 175,702 |
COc1ccc(CCN2CC(=O)N3C[C@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 | C02129012_decoy | MK14 | Decoy | 0 | -6.78212 | -7.21 | -3.21 | -4.637326 | 184,738 |
Cc1ccc(-c2noc(-c3cc(Br)ccc3N)n2)cc1 | C50208585_decoy | WEE1 | Decoy | 0 | -7.69357 | -9.2 | -0.18 | -11.715428 | 114,689 |
CC(C)(C)NC(=O)[C@H](c1cccc(O)c1)N(C(=O)/C(=C\c1ccccc1)c1ccccc1)C(C)(C)C | C36579107_decoy | MK14 | Decoy | 0 | -4.09381 | -5.23 | -4.43 | -2.88529 | 178,255 |
CC[C@H](C)[C@@H](CO)NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4 | C13609216_decoy | MK14 | Decoy | 0 | -8.5261 | -5.66 | -2.52 | -4.320812 | 178,389 |
CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)NC1 | C47540288_decoy | MK14 | Decoy | 0 | -6.56643 | -4.78 | -2.76 | -3.296571 | 183,611 |
Cc1ccc2c(c1)S[C@@H](CC(=O)c1ccc([N+](=O)[O-])cc1)S2 | C16348204_decoy | MK14 | Decoy | 0 | -6.86546 | -3.97 | -0.67 | -2.928223 | 191,433 |
C[C@H](C(=O)N[C@H](C)c1ccc(Cl)cc1Cl)[NH+]1CCC(CC(N)=O)CC1 | C52941237_decoy | CXCR4 | Decoy | 0 | -9.77965 | -8.44 | -0.97 | -14.519452 | 84,271 |
COc1ccc2ccccc2c1[C@@H]1Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[C@H]2C=CC[C@H]21 | C14543948_decoy | WEE1 | Decoy | 0 | -8.1241 | -7.88 | -1.98 | -7.439138 | 116,037 |
O=C1[C@@H](Cc2ccccc2)[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N1CC1CC1 | C36029868_decoy | MK14 | Decoy | 0 | -7.93358 | -6.25 | -2.56 | -4.046405 | 176,216 |
CNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 | C11019716_decoy | MK14 | Decoy | 0 | -10.2031 | -4.99 | -1.62 | -4.473023 | 173,984 |
CC(C)(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1Br | C36721865_decoy | WEE1 | Decoy | 0 | -8.25054 | -7.43 | -4.18 | -4.789661 | 112,662 |
COC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)S/C(=C/c2cccc(OC)c2O)C1=O | C35776743_decoy | MK14 | Decoy | 0 | -8.94212 | -5.82 | -4.45 | -4.818887 | 178,442 |
C[C@@H]1C[C@@H]1c1ccc([C@@H](C[NH3+])[NH+]2CCCC2(C)C)o1 | C63066305_decoy | CXCR4 | Decoy | 0 | -7.94192 | -6.9 | -0.64 | -7.677385 | 83,435 |
Cc1c(CCC(=O)N[C@H](C)C(=O)NCCCC(=O)[O-])c(=O)oc2cc3occ(-c4ccccc4)c3cc12 | C08791767_decoy | MK14 | Decoy | 0 | -5.0552 | -7.01 | -3.15 | -3.668434 | 186,178 |
Cc1csc2nc(C[NH+](Cc3ccc(C(C)C)cc3)C3CC3)cc(=O)n12 | C09386272_decoy | MK14 | Decoy | 0 | -8.49215 | -4.66 | -2.25 | -3.88221 | 161,026 |
CC[C@H](NC(=O)[C@@H]1CN(C(=O)c2cccc(OC(C)=O)c2C)CC12CC[NH2+]CC2)c1ccccc1 | C39695304_decoy | MK14 | Decoy | 0 | -7.34929 | -5.43 | -3.49 | -3.822011 | 161,860 |
O=C(CC[NH+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1ccc2nsnc2c1 | C12211777_decoy | MK14 | Decoy | 0 | -8.13957 | -4.54 | -3.35 | -4.512981 | 192,331 |
C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O | C03840753_decoy | WEE1 | Decoy | 0 | -9.56104 | -5.2 | -3.38 | -5.568978 | 115,954 |
O=C(C[NH+]1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | C15033690_decoy | MK14 | Decoy | 0 | -7.61441 | -4.78 | -3.23 | -3.585484 | 166,784 |
CCCCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4c(C(N)=O)cnn4c3C)n2)cc1 | C59020866_decoy | MK14 | Decoy | 0 | -8.93732 | -6.39 | -1.73 | -5.980474 | 182,018 |
C[C@@H](c1cccs1)[NH+](C)[C@@H](C[NH3+])c1ccc(Br)o1 | C49726387_decoy | CXCR4 | Decoy | 0 | -8.27187 | -6.55 | -1.6 | -12.391975 | 83,163 |
N#CCSc1nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2n1 | C13637454_decoy | MK14 | Decoy | 0 | -8.21777 | -5.01 | -0.65 | -3.659395 | 176,743 |
CO[C@H]1CCC[C@@H]1NC(=O)c1cc(N)c(Cl)c(Cl)c1 | C50367440_decoy | WEE1 | Decoy | 0 | -8.14978 | -6.46 | -0.25 | -7.873593 | 115,637 |
Cc1noc2c1[C@H](c1cc(Br)ccc1F)C1=C(C[C@H](c3ccc(Cl)cc3)CC1=O)N2 | C28052111_decoy | MK14 | Decoy | 0 | -9.22387 | -5.26 | -1.8 | -3.442146 | 160,350 |
C[C@@H](NC(=O)c1ccc(Br)cn1)c1cccc([N+](=O)[O-])c1 | C61873336_decoy | MK14 | Decoy | 0 | -6.63616 | -4.37 | -0.76 | -3.281631 | 171,349 |
CCCCn1c(=O)[nH]c2cc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)ccc2c1=O | CHEMBL497977_active | MK14 | Active | 1 | -9.14006 | -2.78 | -3.68 | -3.534108 | 157,546 |
COc1cccc([C@@H]2C[C@@H](c3cccc(Br)c3)N3N=C(N)NC3=N2)c1 | C13132212_decoy | MK14 | Decoy | 0 | -6.70696 | -5.22 | -1.75 | -3.210466 | 176,965 |
CC[C@@]1(C)NC(=O)N(NC(=O)C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)C1=O | C08849250_decoy | MK14 | Decoy | 0 | -6.87362 | -6.09 | -3.53 | -4.793705 | 183,073 |
O=C(NNC(=O)[C@H](Sc1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 | C17514116_decoy | MK14 | Decoy | 0 | -9.61756 | -5.81 | -2.74 | -4.61521 | 180,043 |
C=C(C)COc1cc2c(cc1Cl)[C@@H](C)[C@H](CC(=O)NCCC1=c3cc(F)ccc3=[NH+]C1)C(=O)O2 | C64417746_decoy | MK14 | Decoy | 0 | -9.82668 | -5.91 | -3.01 | -5.905078 | 165,271 |
Cc1ccc(/C=N/NC(=O)COc2c(C)cc(Br)cc2C)c(O)c1 | C03136529_decoy | MK14 | Decoy | 0 | -9.37101 | -4.59 | -2.29 | -4.069595 | 186,897 |
Cc1cc(C)c2cc(C[NH+](CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 | C12833244_decoy | MK14 | Decoy | 0 | -7.24212 | -5.6 | -1.44 | -3.742433 | 163,833 |
COc1cc(/C=C/C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc(OC)c1 | C66961244_decoy | MK14 | Decoy | 0 | -8.75113 | -5.18 | -4.49 | -4.796055 | 163,615 |
Cc1cc(OCC(=O)Nc2ccc(C3[NH+]=c4ccccc4=[NH+]3)cc2)cc(C)c1Cl | C63409591_decoy | CXCR4 | Decoy | 0 | -8.99949 | -9.02 | -2.41 | -8.225594 | 83,523 |
C=CCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@@H]1c1ccc(OCCC(C)C)c(OCC)c1 | C39912149_decoy | MK14 | Decoy | 0 | -7.12682 | -6.1 | -2.42 | -4.018825 | 186,957 |
N#Cc1ccccc1OCC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2 | C05860743_decoy | MK14 | Decoy | 0 | -7.56853 | -7.83 | -3.47 | -10.102933 | 166,275 |
COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1OC | C25575512_decoy | MK14 | Decoy | 0 | -7.52652 | -5.11 | -3.56 | -3.572453 | 167,501 |
NS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)o1 | C46658212_decoy | MK14 | Decoy | 0 | -10.4548 | -7.63 | -3.2 | -11.049706 | 186,707 |
CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nc(N)cc(N)n1 | C31353821_decoy | MK14 | Decoy | 0 | -5.91836 | -5.29 | -2.08 | -3.930384 | 179,761 |
C[C@@H]1[C@H](C)CCC[C@H]1[NH2+]C[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1 | C12531715_decoy | MK14 | Decoy | 0 | -5.98312 | -4.9 | -3.8 | -3.003037 | 169,831 |
Cc1ccc(NC(=O)c2ccncc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12 | CHEMBL411257_active | MK14 | Active | 1 | -8.76848 | -6.16 | -3.55 | -4.632972 | 157,515 |
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