< Back to small molecule database

BDBM33476

E3L001786
Internal ID: BDB001786
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001786/BDB001786.sdf
Basic Properties
Compound ID
E3L001786
Internal ID
BDB001786
Molecular formula
C22H15ClN2O4
Molecular weight
406.825000
Exact mass
406.072035
XLogP
5.8662
TPSA
77.8300
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
XBMPBTVFQASWDA-ZMOGYAJESA-N
SMILES
Cc1ccc(C(=O)Oc2oc(-c3ccco3)nc2/C=N/c2ccc(Cl)cc2)cc1
Aliases
BDBM33476 (preferred) BDBM33476 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM33476 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33476 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)Oc2oc(-c3ccco3)nc2/C=N/c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001786/BDB001786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001786/BDB001786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001786/BDB001786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001786/BDB001786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001786/BDB001786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33476 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33476 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1