| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L059681
BDB059681
|
BDBM50533305
CCc1c(C)[nH]c2c(C#N)c(C)nn2c1=O
|
C11H12N4O 216.244000 |
ZCAHZFVKTFERAJ-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50533305
|
Local ready
Direct docking supported
|
|
E3L059682
BDB059682
|
BDBM50533306
CCc1c(C)n(CCN(C)C)c2c(C#N)cnn2c1=O
|
C14H19N5O 273.340000 |
RLGIHCMKXZCXMN-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM50533306; PubChem:CID78426132
|
Local ready
Direct docking supported
|
|
E3L059683
BDB059683
|
BDBM50533307
CCc1c(-c2ccncc2)[nH]c2c(C#N)cnn2c1=O
|
C14H11N5O 265.276000 |
ROHTVQZBIVSGGX-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50533307
|
Local ready
Direct docking supported
|
|
E3L059684
BDB059684
|
BDBM50533308
CCc1c(-c2cccnc2)[nH]c2c(C#N)cnn2c1=O
|
C14H11N5O 265.276000 |
XPJYGWNDUAKYRP-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50533308
|
Local ready
Direct docking supported
|
|
E3L059685
BDB059685
|
BDBM50533309
CCc1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
|
C15H12N4O 264.288000 |
VYSUYNIKTSZIEG-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50533309
|
Local ready
Direct docking supported
|
|
E3L059686
BDB059686
|
BDBM50533310
CCNC(=O)c1[nH]c2c(C#N)cnn2c(=O)c1CC
|
C12H13N5O2 259.269000 |
XMVUYJDJSPCYKV-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50533310
|
Local ready
Direct docking supported
|
|
E3L059687
BDB059687
|
BDBM50533311
N#Cc1ncn2c(=O)c3c([nH]c12)CCCC3
|
C11H10N4O 214.228000 |
SUWNMNSXNZSEHQ-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM50533311; PubChem:CID155560773
|
Local ready
Direct docking supported
|
|
E3L059688
BDB059688
|
BDBM50533312
CCCc1c(C)[nH]c2c(C#N)cnn2c1=O
|
C11H12N4O 216.244000 |
WAFHERXYLATZML-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50533312
|
Local ready
Direct docking supported
|
|
E3L059689
BDB059689
|
BDBM50533313
Cc1cc(=O)n2ncc(C#N)c2[nH]1
|
C8H6N4O 174.163000 |
VPHCXZSGPYIITA-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50533313
|
Local ready
Direct docking supported
|
|
E3L059690
BDB059690
|
BDBM50533314
CCc1c(C)[nH]c2c(C#N)c(N)nn2c1=O
|
C10H11N5O 217.232000 |
LNXIIYHMJAAPTQ-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50533314
|
Local ready
Direct docking supported
|
|
E3L059691
BDB059691
|
BDBM50533315
CCc1c(C)n(C)c2c(C#N)cnn2c1=O
|
C11H12N4O 216.244000 |
SLEOACXKTVIFEP-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM50533315; PubChem:CID78425992
|
Local ready
Direct docking supported
|
|
E3L059692
BDB059692
|
BDBM50533316
Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(C)C
|
C12H14N4O 230.271000 |
TXNKCKSCKJDZTK-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50533316
|
Local ready
Direct docking supported
|
|
E3L059693
BDB059693
|
BDBM50533317
CCc1c(-c2ccc(=O)[nH]c2)[nH]c2c(C#N)cnn2c1=O
|
C14H11N5O2 281.275000 |
OHYKYHFNOQPHOA-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50533317
|
Local ready
Direct docking supported
|
|
E3L059694
BDB059694
|
BDBM50533533
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
|
C147H225N51O47S6 3651.129000 |
OPNKQHQUGQXDBT-DDFJWNRVSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50533533
|
Local ready
Direct docking supported
|
|
E3L059695
BDB059695
|
BDBM50533534
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
|
C136H222N50O48S6 3517.976000 |
LCMSWGVHKJDKHX-ZFWCQMGFSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50533534
|
Local ready
Direct docking supported
|
|
E3L059696
BDB059696
|
BDBM50533535
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
|
C142H226N50O47S6 3578.075000 |
OOSAWCAECZEMCW-DJKXKCNZSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50533535
|
Local ready
Direct docking supported
|
|
E3L059697
BDB059697
|
BDBM50533536
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
|
C138H225N47O46S6 3471.003000 |
IWNWXPRWSFWNMU-GYSAZADJSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50533536
|
Local ready
Direct docking supported
|
|
E3L059698
BDB059698
|
BDBM50533537
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
|
C151H234N52O47S6 3722.252000 |
JEBHEQAGJNWHLB-OOUDVJKPSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50533537
|
Local ready
Direct docking supported
|
|
E3L059699
BDB059699
|
Ac-Gln-Arg-Phe-Arg-al
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCNC(=N)N
|
C28H45N11O6 631.739000 |
UKMUINAUAULENG-CMOCDZPBSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50533538; PubChem:CID155554002
|
Local ready
Direct docking supported
|
|
E3L059700
BDB059700
|
Ac-Gln-Arg-Ser-Arg-al
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)CCCNC(=N)N
|
C22H41N11O7 571.640000 |
GQFCPMGWRDSFJA-VGWMRTNUSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50533539; PubChem:CID155534627
|
Local ready
Direct docking supported
|