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BDBM340681

E3L014874
Internal ID: BDB014874
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014874/BDB014874.sdf
Basic Properties
Compound ID
E3L014874
Internal ID
BDB014874
Molecular formula
C20H26N4O
Molecular weight
338.455000
Exact mass
338.210661
XLogP
3.8059
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
FPCPDBVIVJMLLY-SNAWJCMRSA-N
SMILES
C/C=C/CCn1nc(Nc2cccc(C)c2)c2c1CCN(C(C)=O)C2
Aliases
BDBM340681 (preferred) 1-[3-(3-methylanilino)-1-[(E)-pent-3-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM340681 (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:BDBM340681 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340681 Open - 10.7270/Q23N25G6
PubChem CID121373194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C/CCn1nc(Nc2cccc(C)c2)c2c1CCN(C(C)=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014874/BDB014874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014874/BDB014874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014874/BDB014874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014874/BDB014874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014874/BDB014874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340681 IC50 300 nM Moderate DOI: 10.7270/Q23N25G6 1