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BDBM50650891

E3L065291
Internal ID: BDB065291
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB065291/BDB065291.sdf
Basic Properties
Compound ID
E3L065291
Internal ID
BDB065291
Molecular formula
C22H15ClN2O4
Molecular weight
406.825000
Exact mass
406.072035
XLogP
4.1883
TPSA
106.3800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 802.00000000 nM
1 activity record(s) imported
InChIKey
KMGOUJWXBMXPGK-UHFFFAOYSA-N
SMILES
N=C(N)c1ccc2cc(OC(=O)c3cc4cc(CCl)ccc4oc3=O)ccc2c1
Aliases
BDBM50650891 (preferred) (6-Carbamimidoylnaphthalen-2-yl) 6-(chloromethyl)-2-oxochromene-3-carboxylate (source_name) BDBM50650891 (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:BDBM50650891 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650891 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID177371474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc2cc(OC(=O)c3cc4cc(CCl)ccc4oc3=O)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065291/BDB065291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065291/BDB065291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065291/BDB065291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065291/BDB065291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065291/BDB065291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50650891 Ki 802 nM Moderate DOI: 10.7270/Q23B64TP
PMID: 37478556 		1