| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L052741
BDB052741
|
BDBM50328428
COCC(=O)Nc1cccc(-c2cn3ccnc3c(Nc3ccc(OC)cc3)n2)c1
|
C22H21N5O3 403.442000 |
UAVIDYPAYSLILU-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50328428; PubChem:CID52944583
|
Local ready
Direct docking supported
|
|
E3L052742
BDB052742
|
BDBM50328429
COc1ccc(Nc2nc(-c3cccc(NC(=O)Nc4ccccc4)c3)cn3ccnc23)cc1
|
C26H22N6O2 450.502000 |
KKAQOMPTPLEXNA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50328429; PubChem:CID52948942
|
Local ready
Direct docking supported
|
|
E3L052743
BDB052743
|
BDBM50328430
COc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(Nc4ccc(OC)cc4)n3)c2)cc1
|
C27H24N6O3 480.528000 |
OYJUNIKRBCEEIS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50328430; PubChem:CID52946216
|
Local ready
Direct docking supported
|
|
E3L052744
BDB052744
|
BDBM50328431
COc1ccc(Nc2nc(-c3cccc(NS(=O)(=O)c4ccc(OC)cc4)c3)cn3ccnc23)cc1
|
C26H23N5O4S 501.568000 |
UZIXWZAHJXLPPY-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50328431; PubChem:CID52949936
|
Local ready
Direct docking supported
|
|
E3L052745
BDB052745
|
BDBM50328432
COc1ccc(Nc2nc(-c3cccc(NS(=O)(=O)c4cccnc4)c3)cn3ccnc23)cc1
|
C24H20N6O3S 472.530000 |
RVRVNDPJMUXRRH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50328432; PubChem:CID52945074
|
Local ready
Direct docking supported
|
|
E3L052746
BDB052746
|
BDBM50328433
Cc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12
|
C22H22N6O 386.459000 |
LBRCWQJHXCIDHV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50328433; PubChem:CID52943898
|
Local ready
Direct docking supported
|
|
E3L052747
BDB052747
|
BDBM50328434
Brc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12
|
C21H19BrN6O 451.328000 |
APVMAJSIGWMSRO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50328434; PubChem:CID52949977
|
Local ready
Direct docking supported
|
|
E3L052748
BDB052748
|
BDBM50328435
c1cncc(-c2cn3c(-c4cccnc4)cnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
|
C26H23N7O 449.518000 |
ZQSYIJKUXVZFBC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50328435; PubChem:CID52949997
|
Local ready
Direct docking supported
|
|
E3L052749
BDB052749
|
BDBM50328436
Clc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12
|
C21H19ClN6O 406.877000 |
FXFAGYZXIGMEEG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50328436; PubChem:CID49800150
|
Local ready
Direct docking supported
|
|
E3L052750
BDB052750
|
BDBM50328584
CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
|
C35H28F3N5O2 607.636000 |
AKCRNFFTGXBONI-UHFFFAOYSA-N | Q9BVC4 | Target of rapamycin complex subunit LST8 |
BindingDB, PubChem
BindingDB:BDBM50328584; PubChem:CID49836027
|
Local ready
Direct docking supported
|
|
E3L052751
BDB052751
|
BDBM50328697
[N]C([N])=N[C][C][C][C@H]([N]C(=O)[C][N]C(=O)[C@@H]([C][C][C]N=C([N])[N])[N]S(=O)(=O)[C]c1ccccc1)C(=O)c1nccs1
|
C24H9N10O5S2 581.535000 |
VCSUDCIPCNCOHV-ZWKOTPCHSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50328697
|
Local ready
Direct docking supported
|
|
E3L052752
BDB052752
|
BDBM50328743
CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1
|
C35H27N7O10S2 769.774000 |
ICIJDHUPWYQXGB-UHFFFAOYSA-N | Q09472 | Histone acetyltransferase p300 |
BindingDB, PubChem
BindingDB:BDBM50328743; PubChem:CID91330
|
Local ready
Direct docking supported
|
|
E3L052753
BDB052753
|
BDBM50328843
Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCC(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
|
C34H38Cl3F2N3O3 681.051000 |
WSBCYTMHZZVDOP-IZLXSDGUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50328843; PubChem:CID12001786
|
Local ready
Direct docking supported
|
|
E3L052754
BDB052754
|
BDBM50328844
Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCCF)ccc3Cl)C3CC3)cc2)c(Cl)c1
|
C34H39Cl3FN3O3 663.061000 |
LDHQAYBINPIZLI-WDYNHAJCSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50328844; PubChem:CID12001955
|
Local ready
Direct docking supported
|
|
E3L052755
BDB052755
|
BDBM50328845
Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
|
C35H40Cl3N3O3 657.082000 |
MNELPRYAPHNIFL-IHLOFXLRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50328845; PubChem:CID12002034
|
Local ready
Direct docking supported
|
|
E3L052756
BDB052756
|
BDBM50328846
Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNCC(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
|
C35H40Cl3F2N3O3 695.078000 |
HQUBELNKAYGYNB-WDYNHAJCSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50328846; PubChem:CID52947913
|
Local ready
Direct docking supported
|
|
E3L052757
BDB052757
|
BDBM50328847
Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
|
C36H42Cl3N3O3 671.109000 |
XSXZYRYZCOSQCP-JSOSNVBQSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50328847; PubChem:CID12002035
|
Local ready
Direct docking supported
|
|
E3L052758
BDB052758
|
BDBM50328848
CCNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
|
C35H42Cl3N3O3 659.098000 |
KXNILSUQHBEFOR-IHLOFXLRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50328848; PubChem:CID12001953
|
Local ready
Direct docking supported
|
|
E3L052759
BDB052759
|
BDBM50328849
CCNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
|
C34H40Cl3N3O3 645.071000 |
GETZVQZESTVPJG-WDYNHAJCSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50328849; PubChem:CID12001956
|
Local ready
Direct docking supported
|
|
E3L052760
BDB052760
|
BDBM50328850
CNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
|
C33H38Cl3N3O3 631.044000 |
VKUUNUNXIVLQGO-IZLXSDGUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50328850; PubChem:CID12001873
|
Local ready
Direct docking supported
|