| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044281
BDB044281
|
Boc-Phe-Ala-Leu-al
CC(C)C[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C23H35N3O5 433.549000 |
JJZVSKBNMAQIIF-WDSOQIARSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022880; PubChem:CID15601552
|
Local ready
Direct docking supported
|
|
E3L044282
BDB044282
|
Boc-Phe-Ala-Ala(dicHex)-al
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C(C1CCCCC1)C1CCCCC1
|
C32H49N3O5 555.760000 |
XTKOQUHOYSCWCV-WDDWZANVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022881; PubChem:CID44366741
|
Local ready
Direct docking supported
|
|
E3L044283
BDB044283
|
BDBM50022882
CC(C)SC[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
|
C29H47N3O5S 549.778000 |
HYKIHSUQAOYSDI-VDVKDMFPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022882; PubChem:CID15601578
|
Local ready
Direct docking supported
|
|
E3L044284
BDB044284
|
BDBM50022883
CC(C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C33H51N5O5S 629.868000 |
TUCQUFFLZSJMIG-DZUOILHNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022883; PubChem:CID13892818
|
Local ready
Direct docking supported
|
|
E3L044285
BDB044285
|
BDBM50022884
CC(C)SC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C33H45N5O5S 623.820000 |
NARACRGITAVYAY-DZUOILHNSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022884
|
Local ready
Direct docking supported
|
|
E3L044286
BDB044286
|
BDBM50022893
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CC(c3cn[nH]c3)CC4)cn2)c1
|
C22H20N8O 412.457000 |
NRJLSFKZAQFLCT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022893; PubChem:CID90645540
|
Local ready
Direct docking supported
|
|
E3L044287
BDB044287
|
Boc-His-Pro[CH2O]Phe-His-LVA-Ile-Amp
CC[C@H](C)[C@H](NC(=O)[C@@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
|
C55H82N12O9 1055.336000 |
WYWLOAOJNGDLTH-MFMSSFFBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022894; PubChem:CID44373955
|
Local ready
Direct docking supported
|
|
E3L044288
BDB044288
|
Pro-His-Pro-Phe-His-Leu[CH2NH]Val-Ile-His-D-Lys
CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)O
|
C60H91N17O10 1210.497000 |
XIZSMQBWVQNHCA-BFNWPSDFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022895; PubChem:CID44373777
|
Local ready
Direct docking supported
|
|
E3L044289
BDB044289
|
Boc-Pro-Phe-His-Sta-Ile-Amp
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
|
C45H66N10O8 875.085000 |
IFVRMXRXQKVDCE-BTQAAEOHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022896; PubChem:CID44374163
|
Local ready
Direct docking supported
|
|
E3L044290
BDB044290
|
Boc-His-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
|
C55H79N11O11 1070.303000 |
WLCUDLPMNFSNCZ-MFORYVJCSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022897; PubChem:CID44373752
|
Local ready
Direct docking supported
|
|
E3L044291
BDB044291
|
Boc-His-Pro[CH2O]Phe-His-Sta-Ile-Amp
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
|
C51H74N12O9 999.228000 |
QPKMJKVYEFFTIV-FRJIWBGSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022898; PubChem:CID44373944
|
Local ready
Direct docking supported
|
|
E3L044292
BDB044292
|
N-Ac-His-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
|
C52H73N11O10 1012.223000 |
GGNLJAMCBTYQLJ-LJJOSNTNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022899; PubChem:CID44373871
|
Local ready
Direct docking supported
|
|
E3L044293
BDB044293
|
Boc-Pro[CH2O]Phe-His-LVA-Ile-Amp
CC[C@H](C)[C@H](NC(=O)[C@@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
|
C49H75N9O8 918.194000 |
GWUHENVYUUSKFG-SHWUZLDPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022900; PubChem:CID44373956
|
Local ready
Direct docking supported
|
|
E3L044294
BDB044294
|
Boc-Trp(CHO)-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
|
C61H82N10O12 1147.385000 |
AFCJNXJVXCTGJT-WXTPBQLRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022901; PubChem:CID44373977
|
Local ready
Direct docking supported
|
|
E3L044295
BDB044295
|
Boc-Phe-Pro[CH2O]Phe-His-LVA-Ile-Amp
CC[C@H](C)[C@H](NC(=O)[C@@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
|
C58H84N10O9 1065.371000 |
SNSLNEUHPOXJDA-ZMINVXNYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022902; PubChem:CID44373954
|
Local ready
Direct docking supported
|
|
E3L044296
BDB044296
|
Boc-Pro-Phe-His-LVA-Ile-Amp
CC[C@H](C)[C@H](NC(=O)[C@@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
|
C49H74N10O8 931.193000 |
DYVVNTASPJCVQR-AVPFIXSGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022903; PubChem:CID44373895
|
Local ready
Direct docking supported
|
|
E3L044297
BDB044297
|
Boc-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
|
C49H72N8O10 933.161000 |
QOXABLLYGNDOCI-QWJCFYEBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022904; PubChem:CID44373765
|
Local ready
Direct docking supported
|
|
E3L044298
BDB044298
|
Phpfhffvyk
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
|
C69H87N15O12 1318.548000 |
AIRMFERKNRDUKD-PVGXKDMPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022905; PubChem:CID25077620
|
Local ready
Direct docking supported
|
|
E3L044299
BDB044299
|
N-Ac-Trp(CHO)-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
|
C58H76N10O11 1089.305000 |
WQJRFPKQXNJRAU-ZBIBQWPESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022906; PubChem:CID44373976
|
Local ready
Direct docking supported
|
|
E3L044300
BDB044300
|
Pro-His-Pro-Phe-His-Leu[CH2O]Leu-Ile-His-D-Lys
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)OC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)O
|
C61H92N16O11 1225.508000 |
CSGZRYIDMIQJMO-JMGKPLBVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022907; PubChem:CID44373751
|
Local ready
Direct docking supported
|