< Back to small molecule database

BDBM742405

E3L037873
Internal ID: BDB037873
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037873/BDB037873.sdf
Basic Properties
Compound ID
E3L037873
Internal ID
BDB037873
Molecular formula
C28H29F3N6O3
Molecular weight
554.573000
Exact mass
554.225323
XLogP
4.0237
TPSA
111.3300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
OKFDCMJHNYPRHO-UNMCSNQZSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](C2CC2)c2c(C(=O)N(CC#N)C3CC3)nn(C3CC3)c21
Aliases
BDBM742405 (preferred) (4S,5S)-N-(cyanomethyl)-N,1,4-tricyclopropyl-7-ethyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (source_name) BDBM742405 (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:BDBM742405 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742405 Open - 10.7270/Q2Z60TNT
PubChem CID176734121 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](C2CC2)c2c(C(=O)N(CC#N)C3CC3)nn(C3CC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037873/BDB037873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037873/BDB037873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037873/BDB037873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037873/BDB037873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037873/BDB037873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742405 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742405 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1