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BDBM50063669

E3L045197
Internal ID: BDB045197
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB045197/BDB045197.sdf
Basic Properties
Compound ID
E3L045197
Internal ID
BDB045197
Molecular formula
C29H24Cl2N8O3
Molecular weight
603.470000
Exact mass
602.134842
XLogP
5.6509
TPSA
139.7100
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
Ki > 3050.00000000 nM
1 activity record(s) imported
InChIKey
GLCBWRQIUCCILC-PZVJUEDKSA-N
SMILES
COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
Aliases
BDBM50063669 (preferred) Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate (source_name) BDBM50063669 (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:BDBM50063669 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50063669 Open - 10.1021/acs.jmedchem.6b01460 PMID: 28085275
PubChem CID57976401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045197/BDB045197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045197/BDB045197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045197/BDB045197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045197/BDB045197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045197/BDB045197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50063669 Ki >3050 nM Low DOI: 10.1021/acs.jmedchem.6b01460
PMID: 28085275 		1