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BMS-1001   Click here for help

GtoPdb Ligand ID: 10191

Synonyms: BMS1001 | Example 1001 [WO2015160641A2]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BMS-1001 is a small molecule that disrupts the PD-1/PD-L1 immune checkpoint interaction from the same series as BMS-1166 [1].
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Click here for structure editor
Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 130.27
Molecular weight 594.24
XLogP 5.24
No. Lipinski's rules broken 2

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES OCC(C(=O)O)NCc1cc(C)c(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccc2c(c1)OCCO2
Isomeric SMILES OCC(C(=O)O)NCc1cc(C)c(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccc2c(c1)OCCO2
InChI InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)
InChI Key UWNXGZKSIKQKAH-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
BMS1001 | Example 1001 [WO2015160641A2]
Database Links Click here for help
GtoPdb PubChem SID 381118901
PubChem CID 118435188
Search Google for chemical match using the InChIKey UWNXGZKSIKQKAH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UWNXGZKSIKQKAH
UniChem Compound Search for chemical match using the InChIKey UWNXGZKSIKQKAH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UWNXGZKSIKQKAH-UHFFFAOYSA-N