E3Docker 2.0

Nvp-cgm097

E3L007259

Internal ID: BDB007259

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB007259/BDB007259.sdf

Basic Properties

Compound ID

E3L007259

Internal ID

BDB007259

Molecular formula

C38H47ClN4O4

Molecular weight

659.271000

Exact mass

658.328584

XLogP

6.5835

TPSA

65.5600

HBA / HBD

6 / 0

Rotatable bonds

Heavy atoms / rings

47 / 6

Activity summary

IC50 unknown 0.80000000 nM
10 activity record(s) imported

InChIKey

CLRSLRWKONPSRQ-CPOWQTMSSA-N

SMILES

COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2

Aliases

BDBM162123 (preferred) Nvp-cgm097 (source_name) BDBM162123 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15151	MDM4;MDMX Protein Mdm4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM162123	medium ; target=Protein Mdm4
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM162123	medium ; target=E3 ubiquitin-protein ligase XIAP
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM162123	medium ; target=E3 ubiquitin-protein ligase Mdm2
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM162123	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM162123	Open	-	10.7270/Q2DV1HMM; 10.1021/acs.jmedchem.5b00810; 10.7270/Q2V69PP3; 10.1016/j.ejmech.2019.05.018 PMID: 26181851; 35420431; 31100649
PubChem	CID53240420	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007259/BDB007259.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007259/BDB007259.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007259/BDB007259.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007259/BDB007259.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007259/BDB007259.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM162123	IC50	>50000 nM	Low	DOI: 10.1021/acs.jmedchem.5b00810 PMID: 26181851	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM162123	IC50	10000 nM	Low	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM162123	IC50	0.8 nM	Very high	DOI: 10.7270/Q2DV1HMM	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM162123	IC50	1.7 nM	Very high	DOI: 10.7270/Q2V69PP3 PMID: 35420431	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM162123	Kd	2.3 nM	Very high	DOI: 10.1021/acs.jmedchem.5b00810 PMID: 26181851	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM162123	Ki	1.3 nM	Very high	DOI: 10.1021/acs.jmedchem.5b00810 PMID: 26181851	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM162123	IC50	>50000 nM	Low	DOI: 10.1021/acs.jmedchem.5b00810 PMID: 26181851	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM162123	IC50	2100 nM	Low	DOI: 10.7270/Q2DV1HMM	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM162123	IC50	2000 nM	Low	DOI: 10.1021/acs.jmedchem.5b00810 PMID: 26181851	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM162123	IC50	2200 nM	Low	DOI: 10.7270/Q2V69PP3 PMID: 35420431	1