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BDBM150076

E3L006686
Internal ID: BDB006686
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006686/BDB006686.sdf
Basic Properties
Compound ID
E3L006686
Internal ID
BDB006686
Molecular formula
C23H21ClN6O2
Molecular weight
448.914000
Exact mass
448.141452
XLogP
3.8256
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 4300.00000000 nM
1 activity record(s) imported
InChIKey
CWZBKMRDRUFOGI-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nn(C4COC4)c(C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM150076 (preferred) 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-2-(oxetan-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one (source_name) BDBM150076 (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:BDBM150076 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150076 Open - 10.7270/Q2NK3CRX
PubChem CID91826337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nn(C4COC4)c(C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006686/BDB006686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006686/BDB006686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006686/BDB006686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006686/BDB006686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006686/BDB006686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150076 IC50 4300 nM Low DOI: 10.7270/Q2NK3CRX 1