| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L001561
BDB001561
|
BDBM32387
Nc1ccc(S(=O)(=O)N(CCNCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1
|
C30H35N5O4S2 593.775000 |
LGNWJMPLPCSVBL-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32387; PubChem:CID24883483
|
Local ready
Direct docking supported
|
|
E3L001562
BDB001562
|
BDBM32388
Nc1ccc(S(=O)(=O)N(CCCNCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1
|
C31H37N5O4S2 607.802000 |
CCBNADHUJZAKOY-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32388; PubChem:CID44236886
|
Local ready
Direct docking supported
|
|
E3L001563
BDB001563
|
BDBM32389
Nc1ccc(S(=O)(=O)N(CCCNCCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1
|
C32H39N5O4S2 621.829000 |
CSIOQOFYWKLKOC-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32389; PubChem:CID44236887
|
Local ready
Direct docking supported
|
|
E3L001564
BDB001564
|
Iso-butyl-substituted sulfonamide, 9a
CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
|
C24H37N3O4S2 495.711000 |
MWBLVINYKQGTQU-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32390; PubChem:CID44236888
|
Local ready
Direct docking supported
|
|
E3L001565
BDB001565
|
BDBM32391
CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(N)cc1
|
C24H39N5O4S2 525.741000 |
BMXYVKCLBAGXOY-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32391; PubChem:CID24883482
|
Local ready
Direct docking supported
|
|
E3L001566
BDB001566
|
Carboxamide, 12a
O=C(Cc1ccccc1)N(CCNCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1
|
C34H37N3O2 519.689000 |
LAEOAKVXHHPUIC-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32392; PubChem:CID44236889
|
Local ready
Direct docking supported
|
|
E3L001567
BDB001567
|
Carboxamide, 12b
O=C(Cc1ccccc1)N(CCCNCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1
|
C35H39N3O2 533.716000 |
YNSUWYUSGRDYGA-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32393; PubChem:CID44236890
|
Local ready
Direct docking supported
|
|
E3L001568
BDB001568
|
Carboxamide, 12c
O=C(Cc1ccccc1)N(CCCNCCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1
|
C36H41N3O2 547.743000 |
AZFVTCVHYZGGQC-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32394; PubChem:CID44236891
|
Local ready
Direct docking supported
|
|
E3L001569
BDB001569
|
BDBM32576
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1
|
C27H32ClN5O3S 542.105000 |
AVQIBLHJFPCFMB-BUKVSMQUSA-N | Q13489, Q13490 | Baculoviral IAP repeat-containing protein 3, Baculoviral IAP repeat-containing protein 2 |
BindingDB, PubChem
BindingDB:BDBM32576; PubChem:CID44237038
|
Local ready
Direct docking supported
|
|
E3L001570
BDB001570
|
ent-PS-1
CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1
|
C27H32ClN5O3S 542.105000 |
AVQIBLHJFPCFMB-BSLALVQMSA-N | Q13489, Q13490 | Baculoviral IAP repeat-containing protein 3, Baculoviral IAP repeat-containing protein 2 |
BindingDB, PubChem
BindingDB:BDBM32577; PubChem:CID44237039
|
Local ready
Direct docking supported
|
|
E3L001571
BDB001571
|
BDBM32578
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1)C1CCCCC1
|
C28H40N6O3 508.667000 |
IBBHIZXRMBKKII-IYNDAXALSA-N | Q13489, Q13490 | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 3 |
BindingDB, PubChem
BindingDB:BDBM32578; PubChem:CID44237040
|
Local ready
Direct docking supported
|
|
E3L001572
BDB001572
|
BDBM32579
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1
|
C27H36N6O3 492.624000 |
JVEUWDBVAHOBCS-TZYHBYERSA-N | Q13489, Q13490 | Baculoviral IAP repeat-containing protein 3, Baculoviral IAP repeat-containing protein 2 |
BindingDB, PubChem
BindingDB:BDBM32579; PubChem:CID44237041
|
Local ready
Direct docking supported
|
|
E3L001573
BDB001573
|
BDBM32580
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1
|
C28H38N6O3 506.651000 |
HNXBUVYVPBCESY-WJNSRDFLSA-N | P98170, Q13489, Q13490 | E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 3, Baculoviral IAP repeat-containing protein 2 |
BindingDB, PubChem
BindingDB:BDBM32580; PubChem:CID42609700
|
Local ready
Direct docking supported
|
|
E3L001574
BDB001574
|
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 3b
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
|
C29H38N4O4 506.647000 |
AYPTYGWZNLNCFL-VEGWMBEDSA-N | P98170, Q13489 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM32581; PubChem:CID44237042
|
Local ready
Direct docking supported
|
|
E3L001575
BDB001575
|
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 4b
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
|
C29H39N5O3 505.663000 |
CTTRVUXCBAGJKN-VEGWMBEDSA-N | P98170, Q13489 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM32582; PubChem:CID44237043
|
Local ready
Direct docking supported
|
|
E3L001576
BDB001576
|
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 10a
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
|
C28H35N7O3 517.634000 |
NEWAVIBWEBAKJU-FCRIMTMASA-N | P98170, Q13489 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM32583; PubChem:CID44237044
|
Local ready
Direct docking supported
|
|
E3L001577
BDB001577
|
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 12a
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
|
C30H38N4O5 534.657000 |
CGTNLNNWWXJERJ-HOIWYFOJSA-N | P98170, Q13489 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM32584; PubChem:CID44237045
|
Local ready
Direct docking supported
|
|
E3L001578
BDB001578
|
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 12b
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
|
C35H40N4O5 596.728000 |
BZEZXJMHLRCUKK-QSXRPSNWSA-N | P98170, Q13489 | E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 3 |
BindingDB, PubChem
BindingDB:BDBM32585; PubChem:CID44237046
|
Local ready
Direct docking supported
|
|
E3L001579
BDB001579
|
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 14a
CC[C@@H](O)c1cn(C[C@H]2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]2NC(=O)[C@@H](N)CC)nn1
|
C33H43N7O4 601.752000 |
BKDHFGCNNIXCGS-KCVLSDOGSA-N | P98170, Q13489 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM32586; PubChem:CID44237047
|
Local ready
Direct docking supported
|
|
E3L001580
BDB001580
|
BDBM32587
[C][C][C@H]([N])C(=O)[N][C@@H]1C(=O)N2[C@@H]([C][C][C@@H]1[C]N=C([N])[N])[C][C][C@H]2C(=O)[N][C](c1ccccc1)c1ccccc1
|
C29H15N7O3 509.485000 |
IODCIWSAZXOUBZ-FCRIMTMASA-N | P98170, Q13489 | E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 3 |
BindingDB
BindingDB:BDBM32587
|
Local ready
Direct docking supported
|