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BDBM50157526

E3L047032
Internal ID: BDB047032
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB047032/BDB047032.sdf
Basic Properties
Compound ID
E3L047032
Internal ID
BDB047032
Molecular formula
C23H23FN6O3
Molecular weight
450.474000
Exact mass
450.181567
XLogP
3.5463
TPSA
108.4800
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Kd unknown 2800.00000000 nM
4 activity record(s) imported
InChIKey
LLVPDBRSUHNJQQ-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1
Aliases
BDBM50157526 (preferred) Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate (source_name) BDBM50157526 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50157526 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157526 Open - 10.1021/acs.jmedchem.5b01514; 10.1016/j.bmcl.2021.128208; 10.1021/acs.jmedchem.1c01294; 10.1021/acs.jmedchem.1c00721 PMID: 26572217; 34146702; 34515477; 34375106
PubChem CID44525934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047032/BDB047032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047032/BDB047032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047032/BDB047032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047032/BDB047032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047032/BDB047032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50157526 Kd 2800 nM Low DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50157526 Kd 2800 nM Low DOI: 10.1021/acs.jmedchem.5b01514
PMID: 26572217 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50157526 Kd 2800 nM Low DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50157526 Kd 2800 nM Low DOI: 10.1016/j.bmcl.2021.128208
PMID: 34146702 		1