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BDBM50200432

E3L048371
Internal ID: BDB048371
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048371/BDB048371.sdf
Basic Properties
Compound ID
E3L048371
Internal ID
BDB048371
Molecular formula
C22H29N5O3
Molecular weight
411.506000
Exact mass
411.227040
XLogP
2.3175
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3280.00000000 nM
3 activity record(s) imported
InChIKey
IMKSEBVXLVCTHC-UHFFFAOYSA-N
SMILES
COCCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1
Aliases
BDBM50200432 (preferred) 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide (source_name) BDBM50200432 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200432 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200432 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200432 Open - 10.1021/acs.jmedchem.6b01022; 10.7270/Q23N25G6 PMID: 27682507
PubChem CID121373036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048371/BDB048371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048371/BDB048371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048371/BDB048371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048371/BDB048371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048371/BDB048371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200432 IC50 4400 nM Low DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50200432 IC50 4400 nM Low DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200432 IC50 3280 nM Low DOI: 10.7270/Q23N25G6 1