| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L000661
BDB000661
|
5,6-Dinitroacenaphthoquinone
O=C1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23
|
C12H4N2O6 272.172000 |
HKNXJYVCBQHLBT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM22854; PubChem:CID3477013
|
Local ready
Direct docking supported
|
|
E3L000662
BDB000662
|
5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione
O=C1C(=O)N2CCCc3cccc1c32
|
C11H9NO2 187.198000 |
KNEFHXSZIJKTPK-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM22855; PubChem:CID2786143
|
Local ready
Direct docking supported
|
|
E3L000663
BDB000663
|
BDBM22856
O=C1C(=O)c2cccc3c2N(CCC3)C1=O
|
C12H9NO3 215.208000 |
LOGJHKARPDLIGK-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM22856; PubChem:CID2784639
|
Local ready
Direct docking supported
|
|
E3L000664
BDB000664
|
9,10-Phenanthrenedione
O=C1C(=O)c2ccccc2-c2ccccc21
|
C14H8O2 208.216000 |
YYVYAPXYZVYDHN-UHFFFAOYSA-N | O14727, P00748 | Apoptotic protease-activating factor 1, Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM22857; PubChem:CID6763
|
Local ready
Direct docking supported
|
|
E3L000665
BDB000665
|
2-Nitrophenanthraquinone
O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21
|
C14H7NO4 253.213000 |
KNAXWOBOCVVMST-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM22858; PubChem:CID94860
|
Local ready
Direct docking supported
|
|
E3L000666
BDB000666
|
1,2-Aceanthrylenedione
O=C1C(=O)c2c3ccccc3cc3cccc1c23
|
C16H8O2 232.238000 |
YAIBDWAANBTYIA-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM22859; PubChem:CID316765
|
Local ready
Direct docking supported
|
|
E3L000667
BDB000667
|
1,10-Phenanthroline-5,6-dione
O=C1C(=O)c2cccnc2-c2ncccc21
|
C12H6N2O2 210.192000 |
KCALAFIVPCAXJI-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM22860; PubChem:CID72810
|
Local ready
Direct docking supported
|
|
E3L000668
BDB000668
|
Doxorubicin
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
C27H29NO11 543.525000 |
AOJJSUZBOXZQNB-TZSSRYMLSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM22984; PubChem:CID31703
|
Local ready
Direct docking supported
|
|
E3L000669
BDB000669
|
Chloroquine
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
|
C18H26ClN3 319.880000 |
WHTVZRBIWZFKQO-UHFFFAOYSA-N | Q96L73 | Histone-lysine N-methyltransferase, H3 lysine-36 specific |
BindingDB, PubChem
BindingDB:BDBM22985; PubChem:CID2719
|
Local ready
Direct docking supported
|
|
E3L000670
BDB000670
|
Gossypol
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
|
C30H30O8 518.562000 |
QBKSWRVVCFFDOT-UHFFFAOYSA-N | P29372, Q00987 | E3 ubiquitin-protein ligase Mdm2, DNA-3-methyladenine glycosylase |
BindingDB, PubChem
BindingDB:BDBM23223; PubChem:CID3503
|
Local ready
Direct docking supported
|
|
E3L000671
BDB000671
|
Isorhamnetin
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
|
C16H12O7 316.265000 |
IZQSVPBOUDKVDZ-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM23409; PubChem:CID5281654
|
Local ready
Direct docking supported
|
|
E3L000672
BDB000672
|
Scutellarein
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
|
C15H10O6 286.239000 |
JVXZRQGOGOXCEC-UHFFFAOYSA-N | O96028, Q03164 | Histone-lysine N-methyltransferase NSD2, Histone-lysine N-methyltransferase 2A |
BindingDB, PubChem
BindingDB:BDBM23411; PubChem:CID5281697
|
Local ready
Direct docking supported
|
|
E3L000673
BDB000673
|
N-cyclododecyl-6-methyl-2-oxo-2H-chromene-3-carboxamide
Cc1ccc2oc(=O)c(C(=O)NC3CCCCCCCCCCC3)cc2c1
|
C23H31NO3 369.505000 |
VWQOVCCGOGWSCR-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM23536; PubChem:CID24860434
|
Local ready
Direct docking supported
|
|
E3L000674
BDB000674
|
BDBM23537
Cc1ccc2oc(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2c1
|
C21H23NO3 337.419000 |
GNLDGWVBEXHJII-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM23537; PubChem:CID24860435
|
Local ready
Direct docking supported
|
|
E3L000675
BDB000675
|
6-methyl-2-oxo-N-phenyl-2H-chromene-3-carboxamide
Cc1ccc2oc(=O)c(C(=O)Nc3ccccc3)cc2c1
|
C17H13NO3 279.295000 |
JUQDUATUBQVGDN-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM23538; PubChem:CID10423722
|
Local ready
Direct docking supported
|
|
E3L000676
BDB000676
|
N-benzyl-6-methyl-2-oxo-2H-chromene-3-carboxamide
Cc1ccc2oc(=O)c(C(=O)NCc3ccccc3)cc2c1
|
C18H15NO3 293.322000 |
ZEYLUFWPGDCIRE-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM23539; PubChem:CID24860436
|
Local ready
Direct docking supported
|
|
E3L000677
BDB000677
|
BDBM23540
Cc1ccc2oc(=O)c(C(=O)NCCc3ccccc3)cc2c1
|
C19H17NO3 307.349000 |
AOIFLQZKMIKPNH-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM23540; PubChem:CID24860437
|
Local ready
Direct docking supported
|
|
E3L000678
BDB000678
|
BDBM23541
Cc1ccc2oc(=O)c(C(=O)NCc3cccc4ccccc34)cc2c1
|
C22H17NO3 343.382000 |
AVGJZESYBKYYGZ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM23541; PubChem:CID24860438
|
Local ready
Direct docking supported
|
|
E3L000679
BDB000679
|
BDBM23542
Cc1ccc2oc(=O)c(C(=O)Nc3cnc4ccccc4c3)cc2c1
|
C20H14N2O3 330.343000 |
VZCIAGCETBUMJW-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM23542; PubChem:CID24860439
|
Local ready
Direct docking supported
|
|
E3L000680
BDB000680
|
2-oxo-N-phenyl-2H-chromene-3-carboxamide
O=C(Nc1ccccc1)c1cc2ccccc2oc1=O
|
C16H11NO3 265.268000 |
IMFBGZCBLOPVCJ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM23543; PubChem:CID341782
|
Local ready
Direct docking supported
|