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BDBM150061

E3L006674
Internal ID: BDB006674
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006674/BDB006674.sdf
Basic Properties
Compound ID
E3L006674
Internal ID
BDB006674
Molecular formula
C23H21ClN6O2
Molecular weight
448.914000
Exact mass
448.141452
XLogP
3.3245
TPSA
77.9500
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
LCXHXIMNUYTCEI-FQEVSTJZSA-N
SMILES
Cc1nn(-c2ccnn2C)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM150061 (preferred) (4S)-4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-1-(2-methylpyrazol-3-yl)-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150061 (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:BDBM150061 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150061 Open - 10.7270/Q2NK3CRX
PubChem CID91826324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(-c2ccnn2C)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006674/BDB006674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006674/BDB006674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006674/BDB006674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006674/BDB006674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006674/BDB006674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150061 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1