BT7480   Click here for help

GtoPdb Ligand ID: 12060

Synonyms: BCY11863 | BT-7480
Immunopharmacology Ligand
Compound class: Peptide
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.

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 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

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/)
Peptide Sequence Click here for help
[Ac]C[tBuAla]PE[dK]PYCFADPY[Nle]CA[CONH2]-N-(acid-Peg3)-N-bis(Peg3-azide)-CP[1Nal][dD]CM[HArg]DWSTP[HyP]WC[CONH2]
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download

Molecular structure representations generated using Open Babel