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BDBM150122

E3L006727
Internal ID: BDB006727
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006727/BDB006727.sdf
Basic Properties
Compound ID
E3L006727
Internal ID
BDB006727
Molecular formula
C23H20ClFN6O
Molecular weight
450.905000
Exact mass
450.137115
XLogP
4.7283
TPSA
68.3200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
WCNXRFKEDHKCLC-HXUWFJFHSA-N
SMILES
Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM150122 (preferred) (4S)-4-(4-chloro-2-fluorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150122 (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:BDBM150122 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150122 Open - 10.7270/Q2NK3CRX
PubChem CID91826383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006727/BDB006727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006727/BDB006727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006727/BDB006727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006727/BDB006727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006727/BDB006727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150122 IC50 12000 nM Low DOI: 10.7270/Q2NK3CRX 1