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BDBM150124

E3L006729
Internal ID: BDB006729
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006729/BDB006729.sdf
Basic Properties
Compound ID
E3L006729
Internal ID
BDB006729
Molecular formula
C22H20ClFN6O
Molecular weight
438.894000
Exact mass
438.137115
XLogP
4.4133
TPSA
68.3200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 7100.00000000 nM
1 activity record(s) imported
InChIKey
KOWPYSXWLGSRKS-LJQANCHMSA-N
SMILES
CCn1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)[C@@H]2c1ccc(Cl)cc1F
Aliases
BDBM150124 (preferred) (S)-4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-ethyl-3-methyl-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150124 (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:BDBM150124 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150124 Open - 10.7270/Q2NK3CRX
PubChem CID91826385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)[C@@H]2c1ccc(Cl)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006729/BDB006729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006729/BDB006729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006729/BDB006729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006729/BDB006729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006729/BDB006729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150124 IC50 7100 nM Low DOI: 10.7270/Q2NK3CRX 1