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US10717742, Example Ib-224

E3L019301
Internal ID: BDB019301
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019301/BDB019301.sdf
Basic Properties
Compound ID
E3L019301
Internal ID
BDB019301
Molecular formula
C34H32Cl2FN5O4S
Molecular weight
696.632000
Exact mass
695.153609
XLogP
5.4695
TPSA
113.4000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
47 / 8
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
AYLAJGGIUMTHNI-HKRZWTHNSA-N
SMILES
CS(=O)(=O)CCNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
Aliases
BDBM454487 (preferred) US10717742, Example Ib-224 (source_name) BDBM454487 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454487 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454487 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028627 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)CCNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019301/BDB019301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019301/BDB019301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019301/BDB019301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019301/BDB019301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019301/BDB019301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454487 IC50 4 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454487 IC50 4 nM Very high DOI: 10.7270/Q2SJ1PPW 1