< Back to small molecule database

BDBM45489

E3L002620
Internal ID: BDB002620
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002620/BDB002620.sdf
Basic Properties
Compound ID
E3L002620
Internal ID
BDB002620
Molecular formula
C28H23N3O4
Molecular weight
465.509000
Exact mass
465.168856
XLogP
3.8493
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BBCDVTQRQLUUFI-LIONHTAISA-N
SMILES
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccccc2)cc1
Aliases
BDBM45489 (preferred) (8S,8aR,11aS,11bS)-10-(4-Methoxy-phenyl)-9,11-dioxo-8a,9,10,11,11a,11b-hexahydro-8H-pyrrolo[3', 4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxylic acid phenylamide (source_name) BDBM45489 (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:BDBM45489 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45489 Open - 10.7270/Q21G0JQS
PubChem CID6357416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002620/BDB002620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002620/BDB002620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002620/BDB002620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002620/BDB002620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002620/BDB002620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45489 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1