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BDBM150067

E3L006679
Internal ID: BDB006679
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006679/BDB006679.sdf
Basic Properties
Compound ID
E3L006679
Internal ID
BDB006679
Molecular formula
C25H22ClN5O3
Molecular weight
475.936000
Exact mass
475.141117
XLogP
3.9946
TPSA
82.2500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
HSMCUAMXZNQLSQ-NRFANRHFSA-N
SMILES
COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@H]2c1ccc(Cl)cc1
Aliases
BDBM150067 (preferred) (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150067 (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:BDBM150067 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150067 Open - 10.7270/Q2NK3CRX
PubChem CID91826328 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(C)c(=O)n(C)c1)[C@H]2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006679/BDB006679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006679/BDB006679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006679/BDB006679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006679/BDB006679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006679/BDB006679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150067 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1