< Back to small molecule database

BDBM50151587

E3L046862
Internal ID: BDB046862
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB046862/BDB046862.sdf
Basic Properties
Compound ID
E3L046862
Internal ID
BDB046862
Molecular formula
C101H171N37O29
Molecular weight
2367.709000
Exact mass
2366.304342
XLogP
-15.6369
TPSA
1104.9300
HBA / HBD
36 / 39
Rotatable bonds
77
Heavy atoms / rings
167 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UMJLSAUNCMLHID-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(CCCCN)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
BDBM50151587 (preferred) BDBM50151587 (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:BDBM50151587 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151587 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(CCCCN)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/BDB046862/BDB046862.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046862/BDB046862.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046862/BDB046862.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046862/BDB046862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046862/BDB046862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50151587 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.5b01323
PMID: 26700437 		1