| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L054761
BDB054761
|
Mpi-0479605
Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
|
C22H29N7O 407.522000 |
OVJBNYKNHXJGSA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50386816; PubChem:CID46909588
|
Local ready
Direct docking supported
|
|
E3L054762
BDB054762
|
BDBM50387185
O=C(O)Cn1c(SCCOc2ccc3ccccc3c2)nc2ccccc21
|
C21H18N2O3S 378.453000 |
SWMBLIICWJBQBE-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50387185; PubChem:CID2772717
|
Local ready
Direct docking supported
|
|
E3L054763
BDB054763
|
BDBM50387257
CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C
|
C26H42ClFN4O3 513.098000 |
YDVBRBZYWYNERE-JQIPMYIQSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387257; PubChem:CID70692597
|
Local ready
Direct docking supported
|
|
E3L054764
BDB054764
|
BDBM50387258
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)cc(F)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H41F2N5O4 525.641000 |
FWKAIZBXQASFGG-ACRUOGEOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387258; PubChem:CID66645739
|
Local ready
Direct docking supported
|
|
E3L054765
BDB054765
|
BDBM50387259
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H41ClFN5O4 542.096000 |
KNPJQZLARQRRLX-CUWPLCDZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387259; PubChem:CID66645840
|
Local ready
Direct docking supported
|
|
E3L054766
BDB054766
|
BDBM50387260
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(Cl)ccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H41Cl2N5O4 558.551000 |
RGHLIDXQDPTRFX-CUWPLCDZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387260; PubChem:CID66647367
|
Local ready
Direct docking supported
|
|
E3L054767
BDB054767
|
BDBM50387261
COc1ccc(Cl)c(N2CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1
|
C27H44ClN5O5 554.132000 |
UZWXSJSYTVTQSU-VCOUNFBDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387261; PubChem:CID66645480
|
Local ready
Direct docking supported
|
|
E3L054768
BDB054768
|
BDBM50387262
CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C
|
C25H41ClN4O3 481.081000 |
PKDDUEWBUKTROQ-VCOUNFBDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387262; PubChem:CID23726071
|
Local ready
Direct docking supported
|
|
E3L054769
BDB054769
|
BDBM50387263
CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C
|
C26H43ClN4O3 495.108000 |
OGKHJWOBRXTQPO-YDWJEQILSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387263; PubChem:CID24968904
|
Local ready
Direct docking supported
|
|
E3L054770
BDB054770
|
BDBM50387264
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCCCC1
|
C27H43ClN4O3 507.119000 |
RYWDUVLHECXZTC-SSPYTLHUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387264; PubChem:CID66645804
|
Local ready
Direct docking supported
|
|
E3L054771
BDB054771
|
BDBM50387265
CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C
|
C25H40ClFN4O3 499.071000 |
WEEYMEHIJMCWBG-VCOUNFBDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387265; PubChem:CID24966529
|
Local ready
Direct docking supported
|
|
E3L054772
BDB054772
|
BDBM50387266
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1CCCCC1
|
C27H42ClFN4O3 525.109000 |
ISAIFDWINSQQSH-SSPYTLHUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387266; PubChem:CID66645879
|
Local ready
Direct docking supported
|
|
E3L054773
BDB054773
|
BDBM50387267
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H41F2N5O4 525.641000 |
XCZDGLYGEYYXKS-QRFRQXIXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387267; PubChem:CID66645605
|
Local ready
Direct docking supported
|
|
E3L054774
BDB054774
|
BDBM50387268
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H42ClN5O4 524.106000 |
RBIIKVXVYVANCQ-CUWPLCDZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387268; PubChem:CID57519702
|
Local ready
Direct docking supported
|
|
E3L054775
BDB054775
|
BDBM50387269
COc1cccc(N2CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1
|
C27H45N5O5 519.687000 |
GYUXQXHWHMVAMV-FKBYEOEOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387269; PubChem:CID66645431
|
Local ready
Direct docking supported
|
|
E3L054776
BDB054776
|
BDBM50387270
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H42FN5O4 507.651000 |
VFTXAIOIMLKAHR-ACRUOGEOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387270; PubChem:CID66645736
|
Local ready
Direct docking supported
|
|
E3L054777
BDB054777
|
BDBM50387271
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(Cl)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H42ClN5O4 524.106000 |
CLPXGAOPYYZDJE-ACRUOGEOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387271; PubChem:CID66645652
|
Local ready
Direct docking supported
|
|
E3L054778
BDB054778
|
BDBM50387272
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H41F2N5O4 525.641000 |
WOZRGLQDPQHJIL-CUWPLCDZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387272; PubChem:CID66645839
|
Local ready
Direct docking supported
|
|
E3L054779
BDB054779
|
BDBM50387273
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2c(F)cccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H41F2N5O4 525.641000 |
BQDTZZKUGQLTPS-VDGAXYAQSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387273; PubChem:CID66645801
|
Local ready
Direct docking supported
|
|
E3L054780
BDB054780
|
BDBM50387274
COCCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O
|
C30H51N5O6 577.767000 |
BXCBVLXRDQDAHX-FIXSFTCYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387274; PubChem:CID66645690
|
Local ready
Direct docking supported
|