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1H-Benzo(a)carbazole-1,4-dione, 8,11-dimethyl-

E3L002293
Internal ID: BDB002293
Activity data available Local docking-ready structure
Dock with O14727 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002293/BDB002293.sdf
Basic Properties
Compound ID
E3L002293
Internal ID
BDB002293
Molecular formula
C18H13NO2
Molecular weight
275.307000
Exact mass
275.094629
XLogP
3.5751
TPSA
39.0700
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
21 / 4
Activity summary
EC50 unknown 1830.00000000 nM
5 activity record(s) imported
InChIKey
XDWNNOGYJWNAAV-UHFFFAOYSA-N
SMILES
Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
Aliases
BDBM43500 (preferred) 1H-Benzo(a)carbazole-1,4-dione, 8,11-dimethyl- (source_name) BDBM43500 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43500 medium
; target=Apoptotic protease-activating factor 1
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43500 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43500 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S; 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID378581 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002293/BDB002293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002293/BDB002293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002293/BDB002293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002293/BDB002293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002293/BDB002293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM43500 IC50 51800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM43500 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43500 EC50 958240 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43500 EC50 1870 nM Low DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43500 EC50 1830 nM Low DOI: 10.7270/Q2KW5DG0 1