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BDBM50151585

E3L046860
Internal ID: BDB046860
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB046860/BDB046860.sdf
Basic Properties
Compound ID
E3L046860
Internal ID
BDB046860
Molecular formula
C149H267N69O37
Molecular weight
3617.221000
Exact mass
3615.113230
XLogP
-25.6523
TPSA
1832.9300
HBA / HBD
52 / 71
Rotatable bonds
125
Heavy atoms / rings
255 / 5
Activity summary
IC50 unknown 6740.00000000 nM
1 activity record(s) imported
InChIKey
PUBRGRCXXFZBOP-UHFFFAOYSA-N
SMILES
CC(C)CC(NC(=O)C(CCCNN)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O)C(C)C
Aliases
BDBM50151585 (preferred) BDBM50151585 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50151585 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151585 Open - 10.1021/acs.jmedchem.5b01323 PMID: 26700437
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)CC(NC(=O)C(CCCNN)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046860/BDB046860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046860/BDB046860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046860/BDB046860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046860/BDB046860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046860/BDB046860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50151585 IC50 6740 nM Low DOI: 10.1021/acs.jmedchem.5b01323
PMID: 26700437 		1