| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L051561
BDB051561
|
BDBM50304633
O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
|
C21H23IN6O3S 566.425000 |
PUEDTBNXXLQHND-GRXQJBFDSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50304633; PubChem:CID46226841
|
Local ready
Direct docking supported
|
|
E3L051562
BDB051562
|
BDBM50304639
O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
|
C21H23IN6O3S 566.425000 |
WJGVCGYKHQZFKY-GRXQJBFDSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50304639; PubChem:CID46226840
|
Local ready
Direct docking supported
|
|
E3L051563
BDB051563
|
BDBM50305006
NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
|
C23H19N7S 425.521000 |
JPOSFPUHBHRUAX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50305006; PubChem:CID46224684
|
Local ready
Direct docking supported
|
|
E3L051564
BDB051564
|
BDBM50305441
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1
|
C28H45ClN4O3 521.146000 |
PPGUIDOUTGLYCO-MAARLIENSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305441; PubChem:CID44543660
|
Local ready
Direct docking supported
|
|
E3L051565
BDB051565
|
BDBM50305442
CCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
|
C29H47ClN4O3 535.173000 |
NKSWZMBNAZQJQX-DOBADDLBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305442; PubChem:CID46225073
|
Local ready
Direct docking supported
|
|
E3L051566
BDB051566
|
BDBM50305443
CCCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
|
C30H49ClN4O3 549.200000 |
YYHKUVHOQVCOGJ-JUFIIOIISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305443; PubChem:CID46225072
|
Local ready
Direct docking supported
|
|
E3L051567
BDB051567
|
BDBM50305444
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c2cccc(Cl)c2)C1
|
C30H47ClN4O3 547.184000 |
HPVVKNNRNANXAZ-JUFIIOIISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305444; PubChem:CID46225071
|
Local ready
Direct docking supported
|
|
E3L051568
BDB051568
|
BDBM50305445
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(C)(=O)=O)c2cccc(Cl)c2)C1
|
C27H45ClN4O4S 557.201000 |
HNBRZLZXNNPMLA-NRRYGQPISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305445; PubChem:CID46225038
|
Local ready
Direct docking supported
|
|
E3L051569
BDB051569
|
BDBM50305446
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(N)=O)c2cccc(Cl)c2)C1
|
C27H44ClN5O3 522.134000 |
XXQKRNVVWCJOMV-RWCIVJTCSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305446; PubChem:CID46225037
|
Local ready
Direct docking supported
|
|
E3L051570
BDB051570
|
BDBM50305447
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)NC)c2cccc(Cl)c2)C1
|
C28H46ClN5O3 536.161000 |
KXQVLZNOBJEAOL-FKIGELJASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305447; PubChem:CID46225036
|
Local ready
Direct docking supported
|
|
E3L051571
BDB051571
|
BDBM50305448
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)N(C)C)c2cccc(Cl)c2)C1
|
C29H48ClN5O3 550.188000 |
MJWUGORTTNQXSE-DOBADDLBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305448; PubChem:CID46225013
|
Local ready
Direct docking supported
|
|
E3L051572
BDB051572
|
BDBM50305449
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(N)(=O)=O)c2cccc(Cl)c2)C1
|
C26H44ClN5O4S 558.189000 |
LHMKYOPUANARSY-KTIWRFAQSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305449; PubChem:CID46225012
|
Local ready
Direct docking supported
|
|
E3L051573
BDB051573
|
BDBM50305450
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2)C1
|
C28H45ClN4O4 537.145000 |
WLSZRWKNFJAKEI-FKIGELJASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305450; PubChem:CID46225011
|
Local ready
Direct docking supported
|
|
E3L051574
BDB051574
|
BDBM50305451
CCOC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
|
C29H47ClN4O4 551.172000 |
JZUJHAROVBBJDH-DOBADDLBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305451; PubChem:CID46224980
|
Local ready
Direct docking supported
|
|
E3L051575
BDB051575
|
BDBM50305452
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
|
C27H43ClN4O4 523.118000 |
JQRFWBUMHAMLAJ-VJTSUQJLSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305452; PubChem:CID46191161
|
Local ready
Direct docking supported
|
|
E3L051576
BDB051576
|
BDBM50305453
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1
|
C27H43FN4O4 506.663000 |
XAAODCDZXIITSC-VJTSUQJLSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305453; PubChem:CID16717995
|
Local ready
Direct docking supported
|
|
E3L051577
BDB051577
|
BDBM50305454
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(C)c2)C1
|
C28H46N4O4 502.700000 |
YRGVHLWOKUTLHV-ZNZIZOMTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305454; PubChem:CID46224955
|
Local ready
Direct docking supported
|
|
E3L051578
BDB051578
|
BDBM50305455
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2ccccc2)C1
|
C27H44N4O4 488.673000 |
KMSVWMVTLQDFRV-DSITVLBTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305455; PubChem:CID46224954
|
Local ready
Direct docking supported
|
|
E3L051579
BDB051579
|
BDBM50305456
COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
|
C26H41ClN4O4 509.091000 |
UDBBEGCXNKSBEV-NHTMILBNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305456; PubChem:CID16717887
|
Local ready
Direct docking supported
|
|
E3L051580
BDB051580
|
BDBM50305457
COC(=O)NCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
|
C26H41FN4O4 492.636000 |
PZCYFIHOVJAVDW-NHTMILBNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305457; PubChem:CID46224926
|
Local ready
Direct docking supported
|