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IrwinLab
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LSD_AmpC_Lyu2019

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zincid
stringlengths
8
16
smiles
stringlengths
9
110
dockscore
float64
-118.83
87.9
ZINC000187671782
Cc1cc(NC(=O)C(=O)NC[C@@]2(O)CCC[C@H](C(F)(F)F)C2)no1
-38.28
ZINC000354517032
CCOCCC1(CNCCCc2ccc(C)nc2)CC1
-16.38
ZINC000371785411
COc1ccc(C(=O)N2CCCN(CCCCO)CC2)cc1
-25.99
ZINC000371785414
COCCCCNC(=O)C(=O)N1C[C@@H](CC(=O)OC)c2ccccc21
-50.48
ZINC000371785415
COCCCCNC(=O)C(=O)N1C[C@H](CC(=O)OC)c2ccccc21
-29.26
ZINC000567813995
C[C@H](O)CN1CCN(C(=O)Nc2c(F)cccc2Cl)[C@@H](C)C1
-34.69
ZINC000522676989
C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)c1ccc(C#N)cn1
-28.55
ZINC000522676988
C[C@H]1CCCCN1Cc1ccccc1CNC(=O)c1ccc(C#N)cn1
-29.57
ZINC000522676984
CCOc1ccc(N(CC)C(=O)c2ccc(C#N)cn2)cc1
-35.91
ZINC000187671786
CC(=O)Nc1ccc(C)c(C(=O)NCc2c[nH]nc2C)c1
-43.54
ZINC000373788668
CN(C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cnn(C)c1)c1ccccc1
-39.25
ZINC000450017028
CC[C@@H](NC(=O)Cc1ccccc1O[C@@H]1CCOC1)C1CCOCC1
-24.05
ZINC000119446228
CC[C@H](C)[C@@H](NS(C)(=O)=O)C(=O)NC[C@H]1CCCN1CC(C)C
-1.09
ZINC000373788662
CN(Cc1cn2c(n1)CCCC2)C(=O)NCCc1cc(F)cc(F)c1
-35.4
ZINC000450017021
CC[C@@H]1C[C@H]1C(=O)Nc1ccc(F)c(-n2nnnc2C2CC2)c1
-39.41
ZINC000021959512
Cc1nc(-c2ccc(CNC(=O)C3=NN(C)C(=O)CC3)s2)cs1
-35.08
ZINC000334762702
C[C@H]1C[C@H](C)N1C(=O)NC1CCC(C(F)(F)F)CC1
-21.36
ZINC000334762700
C[C@@H]1C[C@@H](C)N1C(=O)NC1CCC(C(F)(F)F)CC1
-22.03
ZINC000106781880
COC(=O)[C@@H](CNC(=O)c1ccc(C)nc1C)Cc1cccc(C)c1
-39.12
ZINC000334762706
C[C@@H]1CN(C(=O)c2cc(C3CC3)n(C)n2)CCCO1
-35.28
ZINC000334762707
CN(CC1(O)CCC1)C(=O)Nc1ccc(Cl)cc1F
-36.4
ZINC000334762705
C[C@H]1CN(C(=O)c2cc(C3CC3)n(C)n2)CCCO1
-32.46
ZINC000172361233
Cc1noc(C)c1C[C@H](C)NC(=O)NCCOc1cc(C)cc(C)c1
-45.39
ZINC000570300635
O=C(NC[C@H]1CCCO1)c1cnnn1Cc1ccccc1
-44.49
ZINC000570300636
O=C(NC[C@@H]1CCCO1)c1cnnn1Cc1ccccc1
-45.05
ZINC000570300630
O=S(=O)(NCCc1nnc(-c2ccccc2)o1)N1CCC1
-36.11
ZINC000172361236
Cc1noc(C)c1C[C@@H](C)NC(=O)NCCOc1cc(C)cc(C)c1
-41.27
ZINC000570300632
Cc1nnc([C@H](C)NCc2ccc3c(c2)OC(F)(F)O3)o1
-35.02
ZINC000370540601
Cc1ccnc(N[C@H]2CCN(C(=O)c3ccncc3)C2)n1
-39.41
ZINC000370540600
Cc1ccnc(N[C@@H]2CCN(C(=O)c3ccncc3)C2)n1
-31.08
ZINC000427115885
Cc1c(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)cnn1C
-51.13
ZINC000408093742
CC(C)C(=O)N1CCC[C@@H]1C(=O)N1CCn2c(nnc2C(C)C)C1
-23.69
ZINC000519589649
CN(C)[C@@H](CNC(=O)NC[C@@H]1NCCCC1(C)C)c1cccs1
-15.2
ZINC000415965571
C[C@@]1(CO)CCC[C@H]1NC(=O)Nc1ccc2c(c1)CNCCO2
-17.12
ZINC000415965579
CC[C@H](O)[C@H](CC)NC(=O)Nc1ccc2c(c1)CNCCO2
-13.14
ZINC000425448475
COc1ccccc1O[C@@H](C)CNC(=O)N[C@@H]1CC[C@H](C#N)C1
-26.59
ZINC000271403040
CC[C@@H]1CCC[C@@H]1NC(=O)c1cnn2cc(Br)cnc12
-25.9
ZINC000556936688
CCc1ncsc1NC(=O)c1nc(C2CC2)oc1C
-30.7
ZINC000172534191
CC(C)[C@H](Cc1ccccc1)C(=O)NCCN1CCOC(C)(C)C1
-24.01
ZINC000271403049
Cc1cc(S(=O)(=O)NC(C)(C)C(C)(C)O)ccc1OC(C)C
-24.86
ZINC000375471896
CO[C@@H]1[C@H](C)[C@H](NC(=O)N2CC(CO)C2)C12CCC2
-29.72
ZINC000375471897
O=C(Nc1ncccc1N1CCOCC1)N[C@@H]1CCC(=O)NC1=O
-26.47
ZINC000153038675
C[C@@H](C(=O)N1CCCN(C)c2ccc(F)cc21)C1CCOCC1
-27.1
ZINC000375471895
O=C(Nc1ncccc1N1CCOCC1)N[C@H]1CCC(=O)NC1=O
-23.19
ZINC000375471898
CO[C@@H]1[C@@H](C)[C@@H](NC(=O)N2CC(CO)C2)C12CCC2
-26.55
ZINC000375471899
CSC1(C(=O)N2C[C@@H](C(N)=O)[C@H](C(F)(F)F)C2)CC1
-29.64
ZINC000155413653
CCOC(=O)Cc1nnc(NC(=O)NC[C@H]2CCCC[C@@H]2C)s1
-37.85
ZINC000344054138
CC(=O)NC1CCC(N(C)CCCOCC(F)(F)F)CC1
-12.99
ZINC000517387644
C[C@@]1(N)CCCC[C@H]1C(=O)NCCN1CCCC1=O
-14.09
ZINC000517387647
CCn1c(C(=O)N2CCNC[C@H]2C)cc2ccccc21
-40.94
ZINC000517387641
C[C@@]1(N)CCCC[C@@H]1C(=O)NCCN1CCCC1=O
-11.82
ZINC000517387643
C[C@]1(N)CCCC[C@@H]1C(=O)NCCN1CCCC1=O
-15.53
ZINC000517387642
C[C@]1(N)CCCC[C@H]1C(=O)NCCN1CCCC1=O
-17.6
ZINC000018167598
COc1ccc(/C=N/[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
-36.74
ZINC000355285769
CO[C@]1(C(=O)N(C)[C@@H]2CCC[C@H](C)C2)CCOC1
-21.34
ZINC000355285768
CO[C@]1(C(=O)N(C)[C@H]2CCC[C@@H](C)C2)CCOC1
-20.16
ZINC000355285767
C[C@H](NC(=O)[C@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
-35.22
ZINC000355285766
C[C@H](NC(=O)[C@@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
-32.65
ZINC000355285765
CCOC(=O)[C@H]1CC[C@H](NC(=O)CCCn2c(C)cc(=O)cc2C)C1
-31.98
ZINC000355285764
Cc1cc(OCCN2CCNC2=O)ccc1NC(=O)C[C@H]1C[C@H]1C
-35.3
ZINC000355285763
C[C@@H](NC(=O)[C@@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
-44.5
ZINC000355285762
Cc1cc(OCCN2CCNC2=O)ccc1NC(=O)C[C@@H]1C[C@H]1C
-35.84
ZINC000355285761
C[C@@H](NC(=O)[C@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
-32.62
ZINC000355285760
Cc1cc(OCCN2CCNC2=O)ccc1NC(=O)C[C@@H]1C[C@@H]1C
-43.39
ZINC000174133289
CCN(CC)c1ccc(CNC(=O)N2CC[C@@H](N3CC=CC3)C2)cc1
-23.63
ZINC000263927392
COC(=O)C1(NC(=O)c2cc(C)ccc2F)CCCCC1
-30.83
ZINC000174133287
COC(C)(C)CNC(=O)c1cccc(CS(C)(=O)=O)c1
-31.63
ZINC000174133281
Cc1ccc(OCc2nc(-c3ccoc3)no2)cn1
-29.8
ZINC000450017029
CC[C@H](NC(=O)Cc1ccccc1O[C@H]1CCOC1)C1CCOCC1
-23.85
ZINC000378310574
C[C@@H]1OCC[C@@H]1NC(=O)[C@H]1CCCN1c1ncnc2ccccc21
-22.8
ZINC000378310575
C[C@@H]1OCC[C@H]1NC(=O)[C@H]1CCCN1c1ncnc2ccccc21
-26.94
ZINC000378310576
C[C@@H]1OCC[C@@H]1NC(=O)[C@@H]1CCCN1c1ncnc2ccccc21
-25.05
ZINC000378310573
C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1CCCN1c1ncnc2ccccc21
-27.31
ZINC000471688281
CC(C)n1nc2c(c1NC(=O)CSC[C@@H]1CCCCO1)CCC2
-33.38
ZINC000187717087
CCn1cc(S(=O)(=O)NC(=O)[C@@H]2C[C@]2(C)C(C)C)nc1C
-38.68
ZINC000267235400
CCC[C@@](C)(O)CNC(=O)CNC(=O)c1ccc(F)c(F)c1
-35.59
ZINC000187717088
Cc1cc(NC(=O)N2C[C@@H](O)C[C@H]2CO)nn1-c1ccc(C)cc1
-28.42
ZINC000094052387
CN1C[C@@H](Nc2ncc(Cl)cc2F)CCC1=O
-28.9
ZINC000094052386
CN1C[C@H](Nc2ncc(Cl)cc2F)CCC1=O
-31.72
ZINC000119446225
COCc1nc(COc2ccc(C(C)=O)cc2Cl)no1
-30.74
ZINC000030901661
Cc1nn(C)c(C)c1CNCc1cccnc1N1CCOCC1
-33.03
ZINC000450017027
CC[C@H](NC(=O)Cc1ccccc1O[C@@H]1CCOC1)C1CCOCC1
-27.26
ZINC000081967445
Cc1cc(C)n(CC(=O)N(C)C[C@@H](O)COCc2ccccc2)n1
-39.84
ZINC000081967444
Cc1cc(C)n(CC(=O)N(C)C[C@H](O)COCc2ccccc2)n1
-33.46
ZINC000419650918
CC(C)Sc1ccc([C@H](C)NC(=O)C(=O)N2CCC[C@H]2CN)cc1
-23.97
ZINC000537837251
CSc1cc(CN=c2[nH]c(-c3cccnc3)nc3c2CCC3)ccn1
-41.36
ZINC000164922424
CN(C(=O)C1(O)CCSCC1)[C@@H]1CCCN(c2cccnn2)C1
-29.87
ZINC000419650914
CC(C)Sc1ccc([C@H](C)NC(=O)C(=O)N2CCC[C@@H]2CN)cc1
-23.28
ZINC000419650916
CC(C)Sc1ccc([C@@H](C)NC(=O)C(=O)N2CCC[C@@H]2CN)cc1
-20.24
ZINC000272146943
C[C@H](NC(=O)[C@@H]1CCCN1C1CCOCC1)c1ccccc1[N+](=O)[O-]
-25.1
ZINC000346564520
COCc1noc(CSCc2ccc(SC)cc2)n1
-34.77
ZINC000346564522
COc1ccc2[nH]c(C(=O)N=c3cc(C)n([C@@H](C)C4CC4)[nH]3)cc2c1
-36.56
ZINC000346564524
COCc1noc(CSCc2cccc(C#N)c2F)n1
-38.18
ZINC000346564526
COCc1noc(CSCC(=O)N2CCC[C@@H](NC(C)=O)C2)n1
-37.06
ZINC000346564529
COCCC1(C(=O)N[C@H](C)CCC2CC2)CCCC1
-24.03
ZINC000346564528
COCc1noc(CSCC(=O)N2CCC[C@H](NC(C)=O)C2)n1
-32.74
ZINC000550306002
C[C@@H]1CN(Cc2nnnn2Cc2ccccc2)[C@@H]1C
-38.18
ZINC000550306001
C[C@H]1CN(Cc2nnnn2Cc2ccccc2)[C@H]1C
-38.96
ZINC000550306000
C[C@@H]1[C@@H](C)CN1Cc1nnnn1Cc1ccccc1
-38.57
ZINC000350617105
Cc1cc(NC(=O)[C@H]2CN(Cc3ccccc3)CCC2(F)F)n(C)n1
-33.77
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Dataset Sources

  • Paper: Lyu, J., Wang, S., Balius, T. E., Singh, I., Levit, A., Moroz, Y. S., ... & Irwin, J. J. (2019). Ultra-large library docking for discovering new chemotypes. Nature, 566(7743), 224-229.
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Size of downloaded dataset files:
4.28 GB
Size of the auto-converted Parquet files:
4.28 GB
Number of rows:
99,960,085