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US12012467, Example 71

E3L034031
Internal ID: BDB034031
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034031/BDB034031.sdf
Basic Properties
Compound ID
E3L034031
Internal ID
BDB034031
Molecular formula
C33H51N5O3S
Molecular weight
597.870000
Exact mass
597.371261
XLogP
5.1587
TPSA
103.4300
HBA / HBD
6 / 3
Rotatable bonds
12
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
VQVJHIMVQHPVAC-WUFINQPMSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)C1CCN(C(C)C)CC1)C1CCCCC1
Aliases
BDBM681099 (preferred) US12012467, Example 71 (source_name) BDBM681099 (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:BDBM681099 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681099 Open - 10.7270/Q2SQ94P1
PubChem CID153099799 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](CNC(=O)C1CCN(C(C)C)CC1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034031/BDB034031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034031/BDB034031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034031/BDB034031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034031/BDB034031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034031/BDB034031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681099 IC50 110 nM Moderate DOI: 10.7270/Q2SQ94P1 1