| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043861
BDB043861
|
BDBM50014142
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)C(c2ccccc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O
|
C42H52N6O5 720.915000 |
ONXYDVIDHDNVLL-GAXZXCJVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50014142; PubChem:CID44320333
|
Local ready
Direct docking supported
|
|
E3L043862
BDB043862
|
BDBM50014143
CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(C)(C)C1=O
|
C38H52N6O5 672.871000 |
DBZJPOUDNFSPHJ-DGNGHVETSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50014143; PubChem:CID44320278
|
Local ready
Direct docking supported
|
|
E3L043863
BDB043863
|
(+-)-Quinacrine
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
|
C23H30ClN3O 399.966000 |
GPKJTRJOBQGKQK-UHFFFAOYSA-N | Q96L73 | Histone-lysine N-methyltransferase, H3 lysine-36 specific |
BindingDB, PubChem
BindingDB:BDBM50015214; PubChem:CID237
|
Local ready
Direct docking supported
|
|
E3L043864
BDB043864
|
BDBM50015266
CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
|
C25H26N8O 454.538000 |
NCXHAHGMYXETMO-QHCPKHFHSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50015266; PubChem:CID71259491
|
Local ready
Direct docking supported
|
|
E3L043865
BDB043865
|
BDBM50015269
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)c1
|
C19H14N6O 342.362000 |
QOSKBOUKENYWAA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50015269; PubChem:CID3722581
|
Local ready
Direct docking supported
|
|
E3L043866
BDB043866
|
BDBM50015271
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1
|
C22H16N8O 408.425000 |
LBYBJJIMARLHMV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50015271; PubChem:CID71267243
|
Local ready
Direct docking supported
|
|
E3L043867
BDB043867
|
BDBM50015314
COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
|
C24H20FN3O3S 449.507000 |
JZGFZITYBNEDHQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50015314; PubChem:CID53389651
|
Local ready
Direct docking supported
|
|
E3L043868
BDB043868
|
BDBM50015540
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12
|
C31H34N4O5S 574.703000 |
NCHRUPPPIFNPOD-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50015540; PubChem:CID14626863
|
Local ready
Direct docking supported
|
|
E3L043869
BDB043869
|
BDBM50015989
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
|
C37H56N6O6 680.891000 |
OPBPHLVGACLRDS-FBVRXQNRSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50015989
|
Local ready
Direct docking supported
|
|
E3L043870
BDB043870
|
BDBM50015990
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC[C@H](C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
|
C35H59N3O5 601.873000 |
OPWQZMHPNHTPHV-OJQOTFAISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50015990; PubChem:CID44348205
|
Local ready
Direct docking supported
|
|
E3L043871
BDB043871
|
BDBM50015991
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
|
C37H60N4O6 656.909000 |
XVAFSAZVQOMCJD-IPDPXPSLSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50015991
|
Local ready
Direct docking supported
|
|
E3L043872
BDB043872
|
BDBM50015992
C=CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=C)C(=O)NCC(C)C
|
C38H60N4O6 668.920000 |
QCRXTYWENHEHMM-UCJDAUIDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50015992; PubChem:CID44348410
|
Local ready
Direct docking supported
|
|
E3L043873
BDB043873
|
BDBM50015993
CC(C)C[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](CO)CC(C)C
|
C36H62N2O6 618.900000 |
LZYCDYVACWGQDQ-JKGQRNBUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50015993; PubChem:CID44348192
|
Local ready
Direct docking supported
|
|
E3L043874
BDB043874
|
BDBM50015994
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
|
C34H54N4O6 614.828000 |
QOMAMPFLZMKZSC-MQWYVQAMSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50015994
|
Local ready
Direct docking supported
|
|
E3L043875
BDB043875
|
BDBM50015995
C=CCCCC(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](CO)CC(C)C
|
C37H62N2O6 630.911000 |
OOTMMNDFVJMSQF-MMONKTJSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50015995; PubChem:CID44348281
|
Local ready
Direct docking supported
|
|
E3L043876
BDB043876
|
BDBM50015996
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CCCCCC)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
|
C40H67N3O6 685.991000 |
JKQHPDBEVUCPHG-QQUXTKCMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50015996; PubChem:CID44348283
|
Local ready
Direct docking supported
|
|
E3L043877
BDB043877
|
BDBM50015997
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CCCC)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
|
C38H63N3O6 657.937000 |
RRNIGJOBKAFHRM-OMUSJNLJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50015997; PubChem:CID44348322
|
Local ready
Direct docking supported
|
|
E3L043878
BDB043878
|
BDBM50016000
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CCCC)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
|
C37H60N4O6 656.909000 |
ZFPBJGGSLDLATD-PTMYVKAOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50016000
|
Local ready
Direct docking supported
|
|
E3L043879
BDB043879
|
BDBM50016001
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
|
C38H63N3O6 657.937000 |
ZGVGZCUZLIQPFV-OMUSJNLJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50016001; PubChem:CID44348284
|
Local ready
Direct docking supported
|
|
E3L043880
BDB043880
|
BDBM50016002
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CCCCC)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
|
C39H65N3O6 671.964000 |
UBSOIXBGYRXSJF-DMCQDZEQSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50016002; PubChem:CID44348347
|
Local ready
Direct docking supported
|