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BDBM340639

E3L014846
Internal ID: BDB014846
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014846/BDB014846.sdf
Basic Properties
Compound ID
E3L014846
Internal ID
BDB014846
Molecular formula
C21H27N7O
Molecular weight
393.495000
Exact mass
393.227708
XLogP
2.1512
TPSA
80.0100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
IZTKDAZERBXPIQ-UHFFFAOYSA-N
SMILES
CNCCn1cc(-c2ccc(Nc3nn(C)c4c3CN(C(C)=O)CC4)cc2)cn1
Aliases
BDBM340639 (preferred) 1-[1-methyl-3-[4-[1-[2-(methylamino)ethyl]pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM340639 (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:BDBM340639 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340639 Open - 10.7270/Q23N25G6
PubChem CID121373088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCCn1cc(-c2ccc(Nc3nn(C)c4c3CN(C(C)=O)CC4)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014846/BDB014846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014846/BDB014846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014846/BDB014846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014846/BDB014846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014846/BDB014846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340639 IC50 110 nM Moderate DOI: 10.7270/Q23N25G6 1