< Back to small molecule database

US12012467, Example 79

E3L034002
Internal ID: BDB034002
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034002/BDB034002.sdf
Basic Properties
Compound ID
E3L034002
Internal ID
BDB034002
Molecular formula
C26H40N4O2S
Molecular weight
472.699000
Exact mass
472.287198
XLogP
4.4837
TPSA
74.3300
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
HPZRTNXVRBLJSV-FCHUYYIVSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CN(C)C)C1CCCCC1
Aliases
BDBM681070 (preferred) US12012467, Example 79 (source_name) BDBM681070 (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:BDBM681070 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681070 Open - 10.7270/Q2SQ94P1
PubChem CID146462070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CN(C)C)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034002/BDB034002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034002/BDB034002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034002/BDB034002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034002/BDB034002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034002/BDB034002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681070 IC50 94 nM High DOI: 10.7270/Q2SQ94P1 1