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BDBM150016

E3L006629
Internal ID: BDB006629
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006629/BDB006629.sdf
Basic Properties
Compound ID
E3L006629
Internal ID
BDB006629
Molecular formula
C24H19Cl2N5O3
Molecular weight
496.354000
Exact mass
495.086495
XLogP
4.3396
TPSA
82.2500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 8200.00000000 nM
1 activity record(s) imported
InChIKey
FUXOAMWDPVPAFQ-UHFFFAOYSA-N
SMILES
COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(Cl)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM150016 (preferred) 5-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-(4-chlorophenyl)-1-(2-methoxypyridin-3-yl)-3-methyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150016 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM150016 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150016 Open - 10.7270/Q2NK3CRX
PubChem CID86292586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(Cl)c(=O)n(C)c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006629/BDB006629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006629/BDB006629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006629/BDB006629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006629/BDB006629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006629/BDB006629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150016 IC50 8200 nM Low DOI: 10.7270/Q2NK3CRX 1