< Back to small molecule database

BDBM50576267

E3L061224
Internal ID: BDB061224
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061224/BDB061224.sdf
Basic Properties
Compound ID
E3L061224
Internal ID
BDB061224
Molecular formula
C29H25F4N5O2
Molecular weight
551.544000
Exact mass
551.194438
XLogP
4.7859
TPSA
93.2500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
QEHZKPQZGREGTJ-ZCYQVOJMSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN)nn(-c3ccccc3)c21
Aliases
BDBM50576267 (preferred) N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM50576267 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50576267 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50576267 Open - 10.1021/acs.jmedchem.1c00035 PMID: 33945681
PubChem CID155937487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061224/BDB061224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061224/BDB061224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061224/BDB061224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061224/BDB061224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061224/BDB061224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50576267 IC50 110 nM Moderate DOI: 10.1021/acs.jmedchem.1c00035
PMID: 33945681 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50576267 EC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.1c00035
PMID: 33945681 		1