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BDBM187087

E3L007885
Internal ID: BDB007885
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB007885/BDB007885.sdf
Basic Properties
Compound ID
E3L007885
Internal ID
BDB007885
Molecular formula
C29H35N5O
Molecular weight
469.633000
Exact mass
469.284161
XLogP
4.7120
TPSA
77.8700
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CRSNMWANUJQZPT-UHFFFAOYSA-N
SMILES
Cc1cnn(Cc2ccc(Cn3c(C)cc(C(=O)NCc4c(C)cc(CN)cc4C)c3C)cc2)c1
Aliases
BDBM187087 (preferred) US9670157, 101 2,5-Dimethyl-1-[4-(4-methyl-pyrazol-1-ylmethyl)-benzyl]-1H-pyrrole-3-carboxylic acid 4-aminomethyl-2,6-dimethyl-benzylamide (source_name) BDBM187087 (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:BDBM187087 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM187087 Open - 10.7270/Q2F769QG
PubChem CID86290436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnn(Cc2ccc(Cn3c(C)cc(C(=O)NCc4c(C)cc(CN)cc4C)c3C)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007885/BDB007885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007885/BDB007885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007885/BDB007885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007885/BDB007885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007885/BDB007885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM187087 IC50 >10000 nM Low DOI: 10.7270/Q2F769QG 1