| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043661
BDB043661
|
BDBM50010903
CCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC(C)CC)nnc12
|
C31H41F2N7O3 597.711000 |
RSUAWWYWUMUUTA-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010903; PubChem:CID44287042
|
Local ready
Direct docking supported
|
|
E3L043662
BDB043662
|
BDBM50010904
CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C
|
C40H56N8O3 696.941000 |
LGPIXWBRAXFATQ-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010904; PubChem:CID14787985
|
Local ready
Direct docking supported
|
|
E3L043663
BDB043663
|
BDBM50010905
CCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC)nnc12
|
C28H35F2N7O3 555.630000 |
ULPIHKGHYZKGKE-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010905; PubChem:CID44286998
|
Local ready
Direct docking supported
|
|
E3L043664
BDB043664
|
BDBM50010906
CCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCCC(C)C)nnc12
|
C31H41F2N7O3 597.711000 |
HDAKHMNQQJQBBK-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010906; PubChem:CID44287041
|
Local ready
Direct docking supported
|
|
E3L043665
BDB043665
|
BDBM50010907
CC(C)CCNC(=O)C(F)(F)C(=O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CC(C)C)nc(-c3ccccc3)cn12
|
C33H44F2N6O3 610.750000 |
FNDXKBLQHFFHMP-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010907; PubChem:CID44286934
|
Local ready
Direct docking supported
|
|
E3L043666
BDB043666
|
BDBM50011227
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
|
C36H50N4O7S 682.884000 |
HBNQGHTYKIVMHO-QCZWDIFZSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011227
|
Local ready
Direct docking supported
|
|
E3L043667
BDB043667
|
BDBM50011228
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
|
C35H50N6O7 666.820000 |
PYHRUZFMSNLMDD-BQBSFFJSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50011228; PubChem:CID44360632
|
Local ready
Direct docking supported
|
|
E3L043668
BDB043668
|
BDBM50011229
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2ccn[nH]2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
|
C35H50N6O7 666.820000 |
FHLUCSGMOPZEJO-BQBSFFJSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50011229; PubChem:CID10327091
|
Local ready
Direct docking supported
|
|
E3L043669
BDB043669
|
BDBM50011230
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cn(C)cn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
|
C36H52N6O7 680.847000 |
ZVNAGIOSBBTQDF-QCZWDIFZSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011230
|
Local ready
Direct docking supported
|
|
E3L043670
BDB043670
|
BDBM50011231
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
|
C35H49N5O7S 683.872000 |
UQQFLRHXOJEHKL-BQBSFFJSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50011231; PubChem:CID10439577
|
Local ready
Direct docking supported
|
|
E3L043671
BDB043671
|
BDBM50011337
CC(C)CCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C
|
C41H67N7O5 738.031000 |
QMSMANKFBSJWCI-XYPUQJIVSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011337
|
Local ready
Direct docking supported
|
|
E3L043672
BDB043672
|
BDBM50011339
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C)C(=O)NCc1ccccn1
|
C53H78N10O9 999.268000 |
JHXMNPPHLROWJR-TYEKQSMASA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011339
|
Local ready
Direct docking supported
|
|
E3L043673
BDB043673
|
BDBM50011341
CC(C)CCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C
|
C46H72N8O8 865.130000 |
OZQSEAMBXYNTDT-OAKHNGAUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011341
|
Local ready
Direct docking supported
|
|
E3L043674
BDB043674
|
BDBM50011342
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
|
C53H78N10O10 1015.267000 |
QQYKRBILVSWRSK-TYEKQSMASA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011342
|
Local ready
Direct docking supported
|
|
E3L043675
BDB043675
|
BDBM50011343
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)C(C)C)C(=O)NCc1ccccn1
|
C51H79N9O10S 1010.313000 |
RHXXYJCUIXRJCG-KLYJUBOKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011343
|
Local ready
Direct docking supported
|
|
E3L043676
BDB043676
|
BDBM50011345
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCOP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1
|
C49H74N9O11P 996.157000 |
JNZVHVKLIVQYNX-NHUNQVCMSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011345
|
Local ready
Direct docking supported
|
|
E3L043677
BDB043677
|
BDBM50011346
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
|
C51H79N9O11S 1026.312000 |
UYIUOWNBDASFBF-KLYJUBOKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011346
|
Local ready
Direct docking supported
|
|
E3L043678
BDB043678
|
BDBM50011347
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1ccccn1
|
C48H73N9O6 872.169000 |
HVUWIXKTJXRPID-GDPXIWGCSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011347
|
Local ready
Direct docking supported
|
|
E3L043679
BDB043679
|
BDBM50011348
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1cccc[n+]1[O-]
|
C48H73N9O7 888.168000 |
CYAGIYNEKHOQEN-GDPXIWGCSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011348
|
Local ready
Direct docking supported
|
|
E3L043680
BDB043680
|
BDBM50011350
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)COP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1
|
C47H70N9O11P 968.103000 |
AFIXYRQKZYZNRD-LLANCCHMSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011350
|
Local ready
Direct docking supported
|