BT7480   Click here for help

GtoPdb Ligand ID: 12060

Synonyms: BCY11863 | BT-7480
Immunopharmacology Ligand
Compound class: Peptide or derivative
Comment: BT7480 is a large molecule that consists of bi-cyclic peptide domains that interact with its target proteins CD137 (4-1BB; an immune cell co-activator molecule) and Nectin 4 (on certain cancer cells) [2]. It engages two CD137 molecules for every one Nectin 4 molecule. This dual binding modality is being explored as a mechanism to induce a CD137-mediated immune cell response against Nectin 4-expressing tumour cells [1]. BT7480 is therefore considered to represent a new modality for immuno-oncology. The SMILES string for BT7480's full chemical structure was provided within the Supporting Information for reference [2].
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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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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.

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Canonical SMILES CSCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2)CC(=O)O)Cc2cccc4c2cccc4)CCC3)NC(=O)CCOCCOCCOCCN(CCOCCOCCOCCn2nnc(c2)CCC(=O)NCCCC[C@H]2NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CSCCC(=O)N3CN4C(=O)CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]5N(C2=O)CCC5)Cc2ccc(cc2)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](C(=O)N[C@@H](CSCCC(=O)N(C4)C3)C(=O)N[C@H](C(=O)N)C)CCCC)NC(=O)C)CC(C)(C)C)CCOCCOCCOCCn2nnc(c2)CCC(=O)NCCCC[C@H]2NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CSCCC(=O)N3CN4C(=O)CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]5N(C2=O)CCC5)Cc2ccc(cc2)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](C(=O)N[C@@H](CSCCC(=O)N(C4)C3)C(=O)N[C@H](C(=O)N)C)CCCC)NC(=O)C)CC(C)(C)C)C(=O)CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCCNC(=N)N)CC(=O)O)Cc1c[nH]c4c1cccc4)CO)[C@H](O)C)CCC3)CC(C2)O)Cc1c[nH]c2c1cccc2)C(=O)N
Isomeric SMILES O=C(N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C1=O)CCC2)Cc1c2c(cccc2)ccc1)CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](O)C)C(=O)N1[C@@H](CCC1)C(=O)N1[C@@H](CC(C1)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CSCCC3=O)C(=O)N)CCOCCOCCOCCN(CCOCCOCCOCCn1cc(nn1)CCC(=O)NCCCC[C@@H]1C(=O)N2[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N4[C@@H](CCC4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N)CSCCC(=O)N4CN(CN(C(=O)CCSC[C@@H](C(=O)N[C@H](C(=O)N5[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)CCC5)CC(C)(C)C)NC(=O)C)C4)C(=O)CCSC3)CCC2)CCOCCOCCOCCn1cc(nn1)CCC(=O)NCCCC[C@@H]1C(=O)N2[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N4[C@@H](CCC4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N)CSCCC(=O)N4CN(CN(C(=O)CCSC[C@@H](C(=O)N[C@H](C(=O)N5[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)CCC5)CC(C)(C)C)NC(=O)C)C4)C(=O)CCSC3)CCC2
InChI Key DQYZLSMANMRIEI-BOFVMFDGSA-N
Bioactivity Comments
BT7480 dose-dependently increases secretion of proinflammatory cytokines IFNγ and IL-2 from human peripheral blood mononuclear cells that have been co-cultured with HT1376 tumour cells.
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
4-1BB Hs Agonist Agonist ~8.4 pKd - 2
⤷ pKd ~8.4 (Kd ~3.7x10-9 M) [2]
Description: Binding affinity for CD137 in the 1:1 format molecule BCY11858, which has the same CD137 Bicycle as BCY11863 but is a 1:2 format construct
Selectivity at other protein targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
nectin cell adhesion molecule 4 Hs None Binding 8.3 pKd - 2
⤷ pKd 8.3 (Kd 5.1x10-9 M) [2]
Description: Binding affinity determined by SPR