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BDBM33431

E3L001741
Internal ID: BDB001741
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001741/BDB001741.sdf
Basic Properties
Compound ID
E3L001741
Internal ID
BDB001741
Molecular formula
C17H15ClN4O3
Molecular weight
358.785000
Exact mass
358.083268
XLogP
2.8864
TPSA
92.2600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 4703.00000000 nM
2 activity record(s) imported
InChIKey
HGMMYFQNXSPVTA-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2N)cc1OC
Aliases
BDBM33431 (preferred) 3-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM33431 (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:BDBM33431 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33431 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID1084415 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2N)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001741/BDB001741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001741/BDB001741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001741/BDB001741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001741/BDB001741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001741/BDB001741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33431 IC50 4703 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33431 IC50 4703 nM Low DOI: 10.7270/Q21G0JQS 1