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BDBM50113281

E3L046003
Internal ID: BDB046003
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB046003/BDB046003.sdf
Basic Properties
Compound ID
E3L046003
Internal ID
BDB046003
Molecular formula
C16H17Cl2N5O2
Molecular weight
382.251000
Exact mass
381.075930
XLogP
2.4506
TPSA
98.9100
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2400.00000000 nM
3 activity record(s) imported
InChIKey
OVPNQJVDAFNBDN-UHFFFAOYSA-N
SMILES
O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
Aliases
BDBM50113281 (preferred) 4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxylic acid piperidin-4-ylamide (source_name) BDBM50113281 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50113281 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50113281 Open - 10.1021/acs.jmedchem.6b00150; 10.1021/acs.jmedchem.8b01469; 10.1016/j.ejmech.2021.113281 PMID: 27171036; 30543440; 33611192
PubChem CID11338033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046003/BDB046003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046003/BDB046003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046003/BDB046003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046003/BDB046003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046003/BDB046003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50113281 IC50 2400 nM Low DOI: 10.1021/acs.jmedchem.8b01469
PMID: 30543440 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50113281 IC50 2400 nM Low DOI: 10.1016/j.ejmech.2021.113281
PMID: 33611192 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50113281 Ki 2800 nM Low DOI: 10.1021/acs.jmedchem.6b00150
PMID: 27171036 		1