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BDBM50622938

E3L063652
Internal ID: BDB063652
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB063652/BDB063652.sdf
Basic Properties
Compound ID
E3L063652
Internal ID
BDB063652
Molecular formula
C33H37N7O3
Molecular weight
579.705000
Exact mass
579.295788
XLogP
4.4327
TPSA
133.9600
HBA / HBD
7 / 3
Rotatable bonds
15
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 123.00000000 nM
2 activity record(s) imported
InChIKey
NDDVZNYJQMPVQV-UHFFFAOYSA-N
SMILES
CCOCCNC(=O)CCn1cc(-c2ccc(NC(=O)C(NCC(C)c3ccc(C#N)cc3)c3ccccc3)nc2)cn1
Aliases
BDBM50622938 (preferred) 3-[4-[6-[[2-[2-(4-cyanophenyl)propylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]-N-(2-ethoxyethyl)propanamide (source_name) BDBM50622938 (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:BDBM50622938 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622938 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622938 Open - 10.1021/acsmedchemlett.3c00490 PMID: 38505842
PubChem CID172470420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCNC(=O)CCn1cc(-c2ccc(NC(=O)C(NCC(C)c3ccc(C#N)cc3)c3ccccc3)nc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063652/BDB063652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063652/BDB063652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063652/BDB063652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063652/BDB063652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063652/BDB063652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50622938 IC50 1874 nM Low DOI: 10.1021/acsmedchemlett.3c00490
PMID: 38505842 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622938 IC50 123 nM Moderate DOI: 10.1021/acsmedchemlett.3c00490
PMID: 38505842 		1