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BDBM50584382

E3L061603
Internal ID: BDB061603
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB061603/BDB061603.sdf
Basic Properties
Compound ID
E3L061603
Internal ID
BDB061603
Molecular formula
C23H27F3N4O4S
Molecular weight
512.554000
Exact mass
512.170511
XLogP
3.8347
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZPMULUKHFNMJPF-FQEVSTJZSA-N
SMILES
O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
Aliases
BDBM50584382 (preferred) N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea (source_name) BDBM50584382 (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:BDBM50584382 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584382 Open - 10.1021/acs.jmedchem.1c01851 PMID: 34982556
PubChem CID135144027 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061603/BDB061603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061603/BDB061603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061603/BDB061603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061603/BDB061603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061603/BDB061603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50584382 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.1c01851
PMID: 34982556 		1