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Gossypol

E3L000670
Internal ID: BDB000670
Activity data available Local docking-ready structure
Dock with P29372 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB000670/BDB000670.sdf
Basic Properties
Compound ID
E3L000670
Internal ID
BDB000670
Molecular formula
C30H30O8
Molecular weight
518.562000
Exact mass
518.194068
XLogP
6.3822
TPSA
155.5200
HBA / HBD
8 / 6
Rotatable bonds
5
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 3000.00000000 nM
2 activity record(s) imported
InChIKey
QBKSWRVVCFFDOT-UHFFFAOYSA-N
SMILES
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Aliases
BDBM23223 (preferred) Gossypol (source_name) BDBM23223 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29372 MPG;AAG;ANPG;MID1
DNA-3-methyladenine glycosylase		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM23223 medium
; target=DNA-3-methyladenine glycosylase
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM23223 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23223 Open - 10.1016/j.bmc.2014.12.067; 10.1021/acs.jmedchem.5b01913 PMID: 25650313; 26982372
PubChem CID3503 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000670/BDB000670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000670/BDB000670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000670/BDB000670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000670/BDB000670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000670/BDB000670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA-3-methyladenine glycosylase
P29372
E3 ligase component 		BindingDB:BDBM23223 IC50 3000 nM Low DOI: 10.1016/j.bmc.2014.12.067
PMID: 25650313 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM23223 Ki >25000 nM Low DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1