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BDBM150098

E3L006703
Internal ID: BDB006703
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006703/BDB006703.sdf
Basic Properties
Compound ID
E3L006703
Internal ID
BDB006703
Molecular formula
C23H20ClN5O2
Molecular weight
433.899000
Exact mass
433.130553
XLogP
4.1096
TPSA
75.9200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
UCBSOBAEFNVYID-UHFFFAOYSA-N
SMILES
Cc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cn(C)c(=O)c3[nH]ccc13)C2=O
Aliases
BDBM150098 (preferred) 4-[4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (source_name) BDBM150098 (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:BDBM150098 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150098 Open - 10.7270/Q2NK3CRX
PubChem CID91826359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cn(C)c(=O)c3[nH]ccc13)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006703/BDB006703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006703/BDB006703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006703/BDB006703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006703/BDB006703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006703/BDB006703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150098 IC50 4400 nM Low DOI: 10.7270/Q2NK3CRX 1