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US12012467, Example 92

E3L033960
Internal ID: BDB033960
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033960/BDB033960.sdf
Basic Properties
Compound ID
E3L033960
Internal ID
BDB033960
Molecular formula
C29H36ClN5O4S
Molecular weight
586.158000
Exact mass
585.217653
XLogP
2.9530
TPSA
112.6600
HBA / HBD
7 / 3
Rotatable bonds
13
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 244.00000000 nM
1 activity record(s) imported
InChIKey
VYGQHSNCOVXORL-UPVQGACJSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)CCN1CCOCC1)Cc1ccccc1
Aliases
BDBM681027 (preferred) US12012467, Example 92 (source_name) BDBM681027 (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:BDBM681027 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681027 Open - 10.7270/Q2SQ94P1
PubChem CID142442682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)CCN1CCOCC1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033960/BDB033960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033960/BDB033960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033960/BDB033960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033960/BDB033960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033960/BDB033960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681027 IC50 244 nM Moderate DOI: 10.7270/Q2SQ94P1 1