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BDBM119741

E3L005197

Internal ID: BDB005197

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB005197/BDB005197.sdf

Basic Properties

Compound ID

E3L005197

Internal ID

BDB005197

Molecular formula

C29H35Cl2N3O3

Molecular weight

544.523000

Exact mass

543.205547

XLogP

5.1634

TPSA

90.4600

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

IC50 unknown 20.00000000 nM
4 activity record(s) imported

InChIKey

PSABHJAMVJLCQH-JVUXWEBQSA-N

SMILES

CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12

Aliases

BDBM119741 (preferred) (2'R,3R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM119741 (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:BDBM119741	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM119741	Open	-	10.7270/Q27S7MD6; 10.7270/Q2DF6Q0S
PubChem	CID53476878	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005197/BDB005197.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005197/BDB005197.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005197/BDB005197.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB005197/BDB005197.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB005197/BDB005197.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM119741	IC50	20 nM	High	DOI: 10.7270/Q27S7MD6	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM119741	IC50	290 nM	Moderate	DOI: 10.7270/Q27S7MD6	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM119741	IC50	<100 nM	High	DOI: 10.7270/Q2DF6Q0S	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM119741	IC50	256 nM	Moderate	DOI: 10.7270/Q27S7MD6	1