| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L061541
BDB061541
|
Ac(1)-Tyr-Leu-Arg-Phe-Arg-Cys(1)-NH2
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
|
C41H61N13O8S 896.089000 |
COZAYPVEKRMKBT-JNRWAQIZSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50583875; PubChem:CID166628930
|
Local ready
Direct docking supported
|
|
E3L061542
BDB061542
|
Ac(1)-D-Tyr-D-Leu-D-Arg-Phe-Thr-Leu-Cys(1)-NH2
CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O
|
C45H67N11O10S 954.165000 |
KYBRJYBMHDPXEW-FRIDQADUSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50583876; PubChem:CID166628037
|
Local ready
Direct docking supported
|
|
E3L061543
BDB061543
|
Xmu-MP-1
CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
|
C17H16N6O3S2 416.488000 |
YRDHKIFCGOZTGD-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50583996; PubChem:CID121499143
|
Local ready
Direct docking supported
|
|
E3L061544
BDB061544
|
BDBM50584134
CCCSc1nc(Sc2nccs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
|
C20H20N4O3S3 460.606000 |
VAHSQUDVWHPKAL-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584134; PubChem:CID166632686
|
Local ready
Direct docking supported
|
|
E3L061545
BDB061545
|
BDBM50584135
C=CCSc1nc(Sc2nccs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
|
C20H18N4O3S3 458.590000 |
KQMGFWDVHOLYJN-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584135; PubChem:CID166632203
|
Local ready
Direct docking supported
|
|
E3L061546
BDB061546
|
BDBM50584136
COc1cc(-c2nc(SCC3CCCCC3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
|
C24H26N4O3S3 514.698000 |
MPBXPZHWLJAEQA-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584136; PubChem:CID166633933
|
Local ready
Direct docking supported
|
|
E3L061547
BDB061547
|
BDBM50584137
COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
|
C24H20N4O3S3 508.650000 |
ORWPAMLRFHZVKN-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584137; PubChem:CID166627291
|
Local ready
Direct docking supported
|
|
E3L061548
BDB061548
|
BDBM50584138
COc1cc(-c2nc(SCc3ccncc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
|
C23H19N5O3S3 509.638000 |
DFJPNZXZAWZJQR-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584138; PubChem:CID166632039
|
Local ready
Direct docking supported
|
|
E3L061549
BDB061549
|
BDBM50584139
COc1cc(-c2nc(SCc3ccoc3C(F)(F)F)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
|
C23H17F3N4O4S3 566.608000 |
IVLAFVQSGCKUOL-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584139; PubChem:CID166635871
|
Local ready
Direct docking supported
|
|
E3L061550
BDB061550
|
BDBM50584140
COc1cc(-c2nc(SCc3nc4ccccc4[nH]3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
|
C25H20N6O3S3 548.675000 |
APIWHNODJXQXDU-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584140; PubChem:CID166627998
|
Local ready
Direct docking supported
|
|
E3L061551
BDB061551
|
BDBM50584141
COc1cc(-c2nc(SCc3c(C)noc3C)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
|
C23H21N5O4S3 527.653000 |
LOJWLDSZVBUUFP-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584141; PubChem:CID166633228
|
Local ready
Direct docking supported
|
|
E3L061552
BDB061552
|
BDBM50584142
COc1cc(-c2nc(SCCc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
|
C25H22N4O3S3 522.677000 |
VSTABZRMZSRHTO-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584142; PubChem:CID166627471
|
Local ready
Direct docking supported
|
|
E3L061553
BDB061553
|
BDBM50584143
COc1cc(-c2nc(SCC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
|
C25H21N5O4S3 551.675000 |
UFWOIYSVUCDACE-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584143; PubChem:CID166629757
|
Local ready
Direct docking supported
|
|
E3L061554
BDB061554
|
BDBM50584144
COc1cc(-c2nc(SCC(=O)NC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
|
C26H22N6O5S3 594.700000 |
GRGSWPPCXIQBLX-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584144; PubChem:CID166631899
|
Local ready
Direct docking supported
|
|
E3L061555
BDB061555
|
BDBM50584145
COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
|
C23H21N7O3S2 507.601000 |
WMVLYUNNEMHXRY-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584145; PubChem:CID166627756
|
Local ready
Direct docking supported
|
|
E3L061556
BDB061556
|
BDBM50584146
COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
|
C26H28N8O3S2 564.697000 |
FWMNXMOHYXQHEY-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584146; PubChem:CID166633272
|
Local ready
Direct docking supported
|
|
E3L061557
BDB061557
|
BDBM50584147
COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nc(C)cs3)c2C#N)cc(OC)c1OC
|
C25H22N4O3S3 522.677000 |
SKBDPTXFCQDLCJ-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584147; PubChem:CID166628025
|
Local ready
Direct docking supported
|
|
E3L061558
BDB061558
|
BDBM50584148
COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nc(C)c(C)s3)c2C#N)cc(OC)c1OC
|
C26H24N4O3S3 536.704000 |
GVYFPDYOXAOGQW-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584148; PubChem:CID166626986
|
Local ready
Direct docking supported
|
|
E3L061559
BDB061559
|
BDBM50584149
COc1cc(-c2nc(SCc3ccccc3)nc(NCc3nccs3)c2C#N)cc(OC)c1OC
|
C25H23N5O3S2 505.625000 |
DMYYEOYFYJGEBO-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584149; PubChem:CID166636580
|
Local ready
Direct docking supported
|
|
E3L061560
BDB061560
|
BDBM50584150
COc1cc(-c2nc(SCc3ccccc3)nc(Nc3ccc(Cl)cc3)c2C#N)cc(OC)c1OC
|
C27H23ClN4O3S 519.026000 |
CVWZMDWFJXCQAG-UHFFFAOYSA-N | Q96GG9 | DCN1-like protein 1 |
BindingDB, PubChem
BindingDB:BDBM50584150; PubChem:CID145958937
|
Local ready
Direct docking supported
|