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BDBM742285

E3L037753
Internal ID: BDB037753
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037753/BDB037753.sdf
Basic Properties
Compound ID
E3L037753
Internal ID
BDB037753
Molecular formula
C27H31F3N6O3
Molecular weight
544.578000
Exact mass
544.240974
XLogP
3.9547
TPSA
111.3300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
PDXXPIGVEDTRLD-XHRKEWCOSA-N
SMILES
CCCn1nc(C(=O)N(C)C(C)C#N)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2C1CC1
Aliases
BDBM742285 (preferred) (4S,5S)-N-(1-cyanoethyl)-4-cyclopropyl-7-ethyl-N-methyl-6-oxo-1-propyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (source_name) BDBM742285 (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:BDBM742285 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742285 Open - 10.7270/Q2Z60TNT
PubChem CID176734017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1nc(C(=O)N(C)C(C)C#N)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037753/BDB037753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037753/BDB037753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037753/BDB037753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037753/BDB037753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037753/BDB037753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742285 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742285 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1