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BDBM79631

E3L003535
Internal ID: BDB003535
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003535/BDB003535.sdf
Basic Properties
Compound ID
E3L003535
Internal ID
BDB003535
Molecular formula
C23H18N4O2
Molecular weight
382.423000
Exact mass
382.142976
XLogP
3.8149
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
29 / 6
Activity summary
IC50 unknown 1180.00000000 nM
2 activity record(s) imported
InChIKey
NLXKYSMDWSJBRR-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C
Aliases
BDBM79631 (preferred) 5'-methoxy-1'-methyl-5H-spiro[benzimidazo[1,2-c]quinazoline-6,3'-indol]-2'(1'H)-one (source_name) BDBM79631 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79631 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79631 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79631 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID2968832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003535/BDB003535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003535/BDB003535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003535/BDB003535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003535/BDB003535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003535/BDB003535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM79631 IC50 1180 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM79631 IC50 2850 nM Low DOI: 10.7270/Q2PG1Q6D 1