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3-Bromo-N-(3-(isopropylamino)propyl)benzamide (3)

E3L006793
Internal ID: BDB006793
Activity data available Local docking-ready structure
Dock with O43189 Dock with P29375 Dock with Q96T88 Dock with Q9BUL5
Structure
/e3_file/ligand_db/generated/BDB006793/BDB006793.sdf
Basic Properties
Compound ID
E3L006793
Internal ID
BDB006793
Molecular formula
C13H19BrN2O
Molecular weight
299.212000
Exact mass
298.068075
XLogP
2.5670
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
17 / 1
Activity summary
IC50 unknown 82000.00000000 nM
4 activity record(s) imported
InChIKey
JMPVXLQYTKYEGQ-UHFFFAOYSA-N
SMILES
CC(C)NCCCNC(=O)c1cccc(Br)c1
Aliases
BDBM154547 (preferred) 3-Bromo-N-(3-(isopropylamino)propyl)benzamide (3) (source_name) BDBM154547 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O43189 PHF1;PCL1
PHD finger protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM154547 medium
; target=PHD finger protein 1
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM154547 medium
; target=Lysine-specific demethylase 5A
Q96T88 UHRF1;ICBP90;NP95;RNF106
E3 ubiquitin-protein ligase UHRF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM154547 medium
; target=E3 ubiquitin-protein ligase UHRF1
Q9BUL5 PHF23
PHD finger protein 23 (PDH-containing protein JUNE-1)		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM154547 medium
; target=PHD finger protein 23
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM154547 Open - 10.1021/cb500956g PMID: 25590533
PubChem CID91970634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NCCCNC(=O)c1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006793/BDB006793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006793/BDB006793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006793/BDB006793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006793/BDB006793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006793/BDB006793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM154547 IC50 >100000 nM Low DOI: 10.1021/cb500956g
PMID: 25590533 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM154547 IC50 >100000 nM Low DOI: 10.1021/cb500956g
PMID: 25590533 		1
PHD finger protein 1
O43189
E3 ligase component 		BindingDB:BDBM154547 IC50 82000 nM Low DOI: 10.1021/cb500956g
PMID: 25590533 		1
PHD finger protein 23
Q9BUL5
E3 ligase component 		BindingDB:BDBM154547 IC50 >100000 nM Low DOI: 10.1021/cb500956g
PMID: 25590533 		1