< Back to small molecule database

BDBM50136573

E3L046482
Internal ID: BDB046482
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB046482/BDB046482.sdf
Basic Properties
Compound ID
E3L046482
Internal ID
BDB046482
Molecular formula
C32H32ClN9O5
Molecular weight
658.119000
Exact mass
657.221493
XLogP
3.1726
TPSA
174.6800
HBA / HBD
8 / 4
Rotatable bonds
10
Heavy atoms / rings
47 / 5
Activity summary
Ki > 3700.00000000 nM
1 activity record(s) imported
InChIKey
NWILZYMDURQVEC-PEOFMFGLSA-N
SMILES
CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
Aliases
BDBM50136573 (preferred) 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]benzoic acid (source_name) BDBM50136573 (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:BDBM50136573 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50136573 Open - 10.1016/j.bmcl.2015.11.089 PMID: 26704266
PubChem CID127027635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046482/BDB046482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046482/BDB046482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046482/BDB046482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046482/BDB046482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046482/BDB046482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50136573 Ki >3700 nM Low DOI: 10.1016/j.bmcl.2015.11.089
PMID: 26704266 		1