E3Docker 2.0

BDBM281088

E3L012774

Internal ID: BDB012774

Activity data available Local docking-ready structure

Dock with P29375

Structure

/e3_file/ligand_db/generated/BDB012774/BDB012774.sdf

Basic Properties

Compound ID

E3L012774

Internal ID

BDB012774

Molecular formula

C15H22N4O2

Molecular weight

290.367000

Exact mass

290.174276

XLogP

1.2738

TPSA

78.0900

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

21 / 3

Activity summary

IC50 unknown 0.13000000 nM
6 activity record(s) imported

InChIKey

CXEXTVGTDZRKJS-NSHDSACASA-N

SMILES

CC(C)c1cc(C(=O)N2CC[C@H](NC(=O)C3CC3)C2)[nH]n1

Aliases

BDBM281088 (preferred) N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (source_name) BDBM281088 (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:BDBM281088	medium ; target=Lysine-specific demethylase 5A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM281088	Open	-	10.7270/Q2PC34F7; 10.1021/acs.jmedchem.8b00261 PMID: 29537847
PubChem	CID129606887	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)C3CC3)C2)[nH]n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012774/BDB012774.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012774/BDB012774.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012774/BDB012774.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012774/BDB012774.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012774/BDB012774.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281088	IC50	0.13 nM	Very high	DOI: 10.7270/Q2PC34F7	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281088	IC50	4300 nM	Low	DOI: 10.1021/acs.jmedchem.8b00261 PMID: 29537847	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281088	IC50	1800 nM	Low	DOI: 10.1021/acs.jmedchem.8b00261 PMID: 29537847	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281088	IC50	140000 nM	Low	DOI: 10.1021/acs.jmedchem.8b00261 PMID: 29537847	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281088	IC50	11000 nM	Low	DOI: 10.1021/acs.jmedchem.8b00261 PMID: 29537847	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281088	Kd	>12000 nM	Low	DOI: 10.1021/acs.jmedchem.8b00261 PMID: 29537847	1