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BDBM264458

E3L012445
Internal ID: BDB012445
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012445/BDB012445.sdf
Basic Properties
Compound ID
E3L012445
Internal ID
BDB012445
Molecular formula
C25H23ClN6O2
Molecular weight
474.952000
Exact mass
474.157102
XLogP
3.8935
TPSA
77.9500
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
YAUNGVSDDBLIPR-JOCHJYFZSA-N
SMILES
Cc1cc(N2C(=O)c3c(C4CC4)nn(-c4ccnn4C)c3[C@H]2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM264458 (preferred) (R)-6-(4-chlorophenyl)-3-cyclopropyl-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-(1-methyl-1H-pyrazol-5-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-4(1H)-one (source_name) BDBM264458 (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:BDBM264458 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264458 Open - 10.7270/Q27083FW
PubChem CID86344281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(C4CC4)nn(-c4ccnn4C)c3[C@H]2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012445/BDB012445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012445/BDB012445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012445/BDB012445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012445/BDB012445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012445/BDB012445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM264458 IC50 2900 nM Low DOI: 10.7270/Q27083FW 1