| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L052861
BDB052861
|
BDBM50329550
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)N=C1N
|
C22H19F2N3O2 395.409000 |
WQGSTVFPWRFZTI-JOCHJYFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329550; PubChem:CID25127621
|
Local ready
Direct docking supported
|
|
E3L052862
BDB052862
|
BDBM50329552
COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
C21H19F2N3O3 399.397000 |
IXGXVDWUAASEAH-OAQYLSRUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329552; PubChem:CID52944421
|
Local ready
Direct docking supported
|
|
E3L052863
BDB052863
|
BDBM50329553
COCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
C22H21F2N3O3 413.424000 |
TZGLGDNNNMVJMI-JOCHJYFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329553; PubChem:CID52948174
|
Local ready
Direct docking supported
|
|
E3L052864
BDB052864
|
BDBM50329558
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCF)c2)N=C1N
|
C20H19F4N3O3 425.382000 |
ZPKMNSUSQSIWHS-HXUWFJFHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329558; PubChem:CID16113206
|
Local ready
Direct docking supported
|
|
E3L052865
BDB052865
|
BDBM50329564
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCC(F)F)c2)N=C1N
|
C19H16F5N3O3 429.345000 |
KIAGCWNNPCJGFV-LJQANCHMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329564; PubChem:CID52946545
|
Local ready
Direct docking supported
|
|
E3L052866
BDB052866
|
BDBM50329569
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
|
C22H18F3N3O2 413.399000 |
JZQHTDKITQYMAR-JOCHJYFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329569; PubChem:CID25127622
|
Local ready
Direct docking supported
|
|
E3L052867
BDB052867
|
BDBM50329570
Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
|
C23H20F3N3O2 427.426000 |
JWLSQAAJQTZDQT-HSZRJFAPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329570; PubChem:CID25070193
|
Local ready
Direct docking supported
|
|
E3L052868
BDB052868
|
BDBM50329572
Cc1cc([C@]2(c3ccc(F)c(OCC(F)F)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
|
C20H18F5N3O3 443.372000 |
WADUKYMEQUUKLV-HXUWFJFHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329572; PubChem:CID25069561
|
Local ready
Direct docking supported
|
|
E3L052869
BDB052869
|
BDBM50329573
Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
|
C23H21F2N3O2 409.436000 |
PWZLUGHNDYWEDU-QHCPKHFHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329573; PubChem:CID25072736
|
Local ready
Direct docking supported
|
|
E3L052870
BDB052870
|
BDBM50329574
Cc1cc([C@]2(c3ccc(F)c(C#CCF)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
|
C21H17F4N3O2 419.378000 |
JSGHRZJQFUOCAI-OAQYLSRUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329574; PubChem:CID52949466
|
Local ready
Direct docking supported
|
|
E3L052871
BDB052871
|
BDBM50329575
CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
|
C23H22F3N3O2 429.442000 |
GASOVDDSXLJYME-HSZRJFAPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329575; PubChem:CID25073049
|
Local ready
Direct docking supported
|
|
E3L052872
BDB052872
|
BDBM50329576
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N
|
C22H19F4N3O2 433.405000 |
ZSIZOKHLIKKQIV-JOCHJYFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329576; PubChem:CID52948140
|
Local ready
Direct docking supported
|
|
E3L052873
BDB052873
|
BDBM50329932
Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3OC(F)(F)F)ncc1CC2
|
C18H15F3N6O2 404.352000 |
GCFCQBCBKXQUCD-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50329932; PubChem:CID52947958
|
Local ready
Direct docking supported
|
|
E3L052874
BDB052874
|
BDBM50330340
COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(OC)c3C)C3CC3)[C@H]3CNC[C@@H](C2)N3)cc1
|
C37H45N3O5 611.783000 |
MHVMWVABGVAGAO-CYTLCNBWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330340; PubChem:CID52948317
|
Local ready
Direct docking supported
|
|
E3L052875
BDB052875
|
BDBM50330341
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[C@H](C)c1ccccc1
|
C30H46N4O4 526.722000 |
MJLGUTZCFJYYLS-MCNYKVIWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330341; PubChem:CID52945257
|
Local ready
Direct docking supported
|
|
E3L052876
BDB052876
|
BDBM50330342
COc1cccc(OCCCc2cccnc2)c1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
|
C30H44N2O5 512.691000 |
PJZBKGNAKHKHSH-IALVYGIMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330342; PubChem:CID52948369
|
Local ready
Direct docking supported
|
|
E3L052877
BDB052877
|
BDBM50330343
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)OC)Cc2ccccc21
|
C27H43N3O5 489.657000 |
VROPGBJWKDHPPG-WQJYWUQFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330343; PubChem:CID24836809
|
Local ready
Direct docking supported
|
|
E3L052878
BDB052878
|
BDBM50330344
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12
|
C30H41N3O4 507.675000 |
XZLFXZZCYRJLTI-IPPITQEFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330344; PubChem:CID52949577
|
Local ready
Direct docking supported
|
|
E3L052879
BDB052879
|
BDBM50330345
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
|
C36H47N3O5 601.788000 |
YKAHCPSTICMMFK-ILFWFZRHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330345; PubChem:CID9851682
|
Local ready
Direct docking supported
|
|
E3L052880
BDB052880
|
BDBM50330346
COC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(COC(=O)c2ccccc2Cl)cc1
|
C32H32ClNO4 530.064000 |
MDNCEOVGVRNOIK-NAYUSWPISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330346; PubChem:CID49867581
|
Local ready
Direct docking supported
|