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BDBM50600300

E3L062360
Internal ID: BDB062360
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062360/BDB062360.sdf
Basic Properties
Compound ID
E3L062360
Internal ID
BDB062360
Molecular formula
C26H30N4O3
Molecular weight
446.551000
Exact mass
446.231791
XLogP
4.4031
TPSA
87.3200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 167.00000000 nM
4 activity record(s) imported
InChIKey
XTWOKGWVMFHYAN-HSZRJFAPSA-N
SMILES
COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCCC2)cc1
Aliases
BDBM50600300 (preferred) (2R)-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxamide (source_name) BDBM50600300 (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:BDBM50600300 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50600300 Open - 10.7270/Q27W6H8T; 10.1021/acs.jmedchem.2c01641 PMID: 35413416; 36572866
PubChem CID168279153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062360/BDB062360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062360/BDB062360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062360/BDB062360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062360/BDB062360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062360/BDB062360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600300 IC50 420 nM Moderate DOI: 10.7270/Q27W6H8T
PMID: 35413416 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600300 IC50 167 nM Moderate DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600300 IC50 420 nM Moderate DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600300 IC50 170 nM Moderate DOI: 10.7270/Q27W6H8T
PMID: 35413416 		1