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BDBM33429

E3L001739
Internal ID: BDB001739
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001739/BDB001739.sdf
Basic Properties
Compound ID
E3L001739
Internal ID
BDB001739
Molecular formula
C22H17Cl2N5O2
Molecular weight
454.317000
Exact mass
453.075930
XLogP
5.5765
TPSA
84.9800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IYQCXUQBJZSNKQ-UHFFFAOYSA-N
SMILES
O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)N2)c1ccco1
Aliases
BDBM33429 (preferred) N-[5,7-bis(4-chlorophenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide (source_name) BDBM33429 (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:BDBM33429 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33429 Open - 10.7270/Q2PV6HQB
PubChem CID664173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)N2)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001739/BDB001739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001739/BDB001739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001739/BDB001739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001739/BDB001739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001739/BDB001739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33429 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1