| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044521
BDB044521
|
BDBM50024195
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C
|
C43H65N5O9 796.019000 |
DSCXIZPJMCKRIK-XJBRGVOTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50024195
|
Local ready
Direct docking supported
|
|
E3L044522
BDB044522
|
BDBM50024196
COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NS(=O)(=O)CCNC(=O)OCc1ccccc1)C(C)C
|
C35H59N5O11S 757.948000 |
CNXLUUQKOJCLBL-RMUMUDQSSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50024196
|
Local ready
Direct docking supported
|
|
E3L044523
BDB044523
|
BDBM50024197
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(C)C
|
C42H63N5O11 813.990000 |
UHKQQGQTVTZNSN-VGXZEHLRSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50024197
|
Local ready
Direct docking supported
|
|
E3L044524
BDB044524
|
BDBM50024198
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C
|
C40H67N5O9 762.002000 |
ZDBDYWIUDUGEDZ-UBRBMPCJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50024198
|
Local ready
Direct docking supported
|
|
E3L044525
BDB044525
|
BDBM50024212
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
|
C46H67N9O8 874.097000 |
ZEIRAGBDQDJMBJ-ZLIKVXIUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50024212
|
Local ready
Direct docking supported
|
|
E3L044526
BDB044526
|
BDBM50024213
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
|
C49H69N7O8 884.132000 |
BSHNYUJPQXDYKJ-NHONLLSNSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50024213
|
Local ready
Direct docking supported
|
|
E3L044527
BDB044527
|
Boc-alpha-MePro-Phe-His-Leu si[CHOHCH2]Val-Ile-Amp
CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
|
C50H76N10O8 945.220000 |
QQZMWHRPVNRMTA-QAEMXDFFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50024214; PubChem:CID90663440
|
Local ready
Direct docking supported
|
|
E3L044528
BDB044528
|
BDBM50024215
CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
|
C49H74N10O7 915.194000 |
XFIWUSWMYFHSHD-KHKSBARWSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50024215
|
Local ready
Direct docking supported
|
|
E3L044529
BDB044529
|
BDBM50024294
Oc1c2ccccc2c2c3c(cccc13)N=N2
|
C14H8N2O 220.231000 |
KRIUNPBAQZGFQA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50024294
|
Local ready
Direct docking supported
|
|
E3L044530
BDB044530
|
7-Fluoroindirubin
O=C1C(c2c(O)[nH]c3c(F)cccc23)=Nc2ccccc21
|
C16H9FN2O2 280.258000 |
LVXRFLDTIWZWSH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50024791; PubChem:CID135423852
|
Local ready
Direct docking supported
|
|
E3L044531
BDB044531
|
Indirubin-3-acetoxime
CC(=O)O/N=C1\C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
|
C18H13N3O3 319.320000 |
SPLHCOMFUFSNNE-PGMHBOJBSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50024792; PubChem:CID136043837
|
Local ready
Direct docking supported
|
|
E3L044532
BDB044532
|
3-(4-Amino-phenyl)-3-methyl-piperidine-2,6-dione
CC1(c2ccc(N)cc2)CCC(=O)NC1=O
|
C12H14N2O2 218.256000 |
MBABIYLWAJVPCT-UHFFFAOYSA-N | Q16531, Q96SW2 | DNA damage-binding protein 1 |
BindingDB, PubChem
BindingDB:BDBM50025063; PubChem:CID13660215
|
Local ready
Direct docking supported
|
|
E3L044533
BDB044533
|
Iva-His-Pro-Phe-His-Sta-Ile-Phe-0Me
CC[C@H](C)[C@H](NC(=O)CC(O)[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)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
|
C55H77N11O10 1052.288000 |
MNPFKTBHQCFYGT-QPEAYPOTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50025895; PubChem:CID44325067
|
Local ready
Direct docking supported
|
|
E3L044534
BDB044534
|
Pro-His-Pro-Phe-His-Phe-Phe-Ile-His-OH
CC[C@H](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](Cc1cnc[nH]1)C(=O)O
|
C61H75N15O10 1178.366000 |
VDPBYECJKXRBHD-MRGQUSFOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50025896; PubChem:CID44324788
|
Local ready
Direct docking supported
|
|
E3L044535
BDB044535
|
Iva-His-Pro-Phe-His-Sta-Ile-Phe-NH2
CC[C@H](C)[C@H](NC(=O)CC(O)[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)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
|
C54H76N12O9 1037.277000 |
HKZWAXSJPKFYMZ-QAYKRGTFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50025900; PubChem:CID44324785
|
Local ready
Direct docking supported
|
|
E3L044536
BDB044536
|
BDBM50025903
COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C40H63N7O10 801.983000 |
NYPYYCAJJQRRHV-BTDLAOMPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50025903
|
Local ready
Direct docking supported
|
|
E3L044537
BDB044537
|
D-His-Pro-Phe-His-Leu-CH2NH-Leu-Ile-His-OH
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)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](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
|
C50H74N14O8 999.232000 |
UXUUSDULLVCVSL-QFSRUOIDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50025907; PubChem:CID44324787
|
Local ready
Direct docking supported
|
|
E3L044538
BDB044538
|
Boc-His-Pro-Phe-His-Leu(OH)-Val-Ile-His-0H
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[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)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
|
C55H81N13O11 1100.333000 |
XZAZZMPUCLUZOP-FLYLTXEFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50025908; PubChem:CID44325066
|
Local ready
Direct docking supported
|
|
E3L044539
BDB044539
|
Pro-His-Pro-Phe-His-Leu-CH2NH-Leu-Ile-His-OH
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)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(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
|
C55H81N15O9 1096.349000 |
QYABUXHSSMCKON-JNOACOBBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50025910; PubChem:CID44324786
|
Local ready
Direct docking supported
|
|
E3L044540
BDB044540
|
BDBM50025926
CC[C@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
|
C40H56N8O7 760.937000 |
LCLVBRUWZGKOPC-FYLPQQCHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50025926
|
Local ready
Direct docking supported
|