< Back to small molecule database

BDBM50590979

E3L061954
Internal ID: BDB061954
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB061954/BDB061954.sdf
Basic Properties
Compound ID
E3L061954
Internal ID
BDB061954
Molecular formula
C15H23N5O2
Molecular weight
305.382000
Exact mass
305.185175
XLogP
1.2092
TPSA
90.1200
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 79.00000000 nM
2 activity record(s) imported
InChIKey
WNSMPEBHTSITSG-LLVKDONJSA-N
SMILES
CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)NC3CC3)C2)n[nH]1
Aliases
BDBM50590979 (preferred) 1-cyclopropyl-3-[(3R)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]urea (source_name) BDBM50590979 (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:BDBM50590979 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50590979 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590979 Open - 10.7270/Q2GX4GJR PMID: 36112701
PubChem CID165412819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)NC3CC3)C2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061954/BDB061954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061954/BDB061954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061954/BDB061954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061954/BDB061954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061954/BDB061954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50590979 IC50 79 nM High DOI: 10.7270/Q2GX4GJR
PMID: 36112701 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50590979 IC50 353 nM Moderate DOI: 10.7270/Q2GX4GJR
PMID: 36112701 		1