< Back to small molecule database

BDBM200166

E3L008113
Internal ID: BDB008113
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB008113/BDB008113.sdf
Basic Properties
Compound ID
E3L008113
Internal ID
BDB008113
Molecular formula
C32H35N5O4S
Molecular weight
585.730000
Exact mass
585.240976
XLogP
3.3855
TPSA
135.4400
HBA / HBD
7 / 4
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DOEHDNHECCZREA-WDYNHAJCSA-N
SMILES
CCOc1ccc(C[C@@H](NC(=O)c2ccccn2)C(=O)N[C@@H](Cc2cccs2)C(=O)NCc2ccc(CN)cc2)cc1
Aliases
BDBM200166 (preferred) N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide (source_name) BDBM200166 (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:BDBM200166 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200166 Open - 10.7270/Q2X065W0
PubChem CID71499431 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C[C@@H](NC(=O)c2ccccn2)C(=O)N[C@@H](Cc2cccs2)C(=O)NCc2ccc(CN)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008113/BDB008113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008113/BDB008113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008113/BDB008113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008113/BDB008113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008113/BDB008113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM200166 IC50 >10000 nM Low DOI: 10.7270/Q2X065W0 1