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BDBM50459880

E3L056982
Internal ID: BDB056982
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB056982/BDB056982.sdf
Basic Properties
Compound ID
E3L056982
Internal ID
BDB056982
Molecular formula
C49H60ClN9O8S2
Molecular weight
1002.661000
Exact mass
1001.369480
XLogP
5.5967
TPSA
211.4900
HBA / HBD
14 / 4
Rotatable bonds
20
Heavy atoms / rings
69 / 7
Activity summary
Kd unknown 34.00000000 nM
5 activity record(s) imported
InChIKey
PTAMRJLIOCHJMQ-PYNGZGNASA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
Aliases
BDBM50459880 (preferred) BDBM50459880 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50459880 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50459880 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459880 Open - 10.1021/acs.jmedchem.1c01496; 10.7270/Q2930ZDD; 10.7270/Q2CF9V3M; 10.1021/acs.jmedchem.6b01912 PMID: 34881891; 36202064; 34778777; 28595007
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056982/BDB056982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056982/BDB056982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056982/BDB056982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056982/BDB056982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056982/BDB056982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459880 IC50 882 nM Moderate DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459880 Kd 69 nM High DOI: 10.1021/acs.jmedchem.6b01912
PMID: 28595007 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459880 Ki 282 nM Moderate DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50459880 Kd 34 nM High DOI: 10.1021/acs.jmedchem.1c01496
PMID: 34881891 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50459880 Kd 66 nM High DOI: 10.7270/Q2930ZDD
PMID: 36202064 		1