CHEMBL5191309
SMILES | CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(nn3)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2 |
InChIKey | ZKFHMXVIVJCDFY-KHKKPXNASA-N |
Chemical properties
Hydrogen bond acceptors | 28 |
Hydrogen bond donors | 32 |
Rotatable bonds | 33 |
Molecular weight (Da) | 2134.0 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
MC1 | MSHR | Human | Melanocortin | A | pKi | 9.14 | 9.14 | 9.14 | ChEMBL |
MC3 | MC3R | Human | Melanocortin | A | pKi | 7.96 | 7.96 | 7.96 | ChEMBL |
MC4 | MC4R | Human | Melanocortin | A | pKi | 7.47 | 7.47 | 7.47 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
MC1 | MSHR | Human | Melanocortin | A | pEC50 | 10.35 | 10.35 | 10.35 | ChEMBL |
MC5 | MC5R | Human | Melanocortin | A | pIC50 | 7.38 | 7.38 | 7.38 | ChEMBL |
MC3 | MC3R | Human | Melanocortin | A | pEC50 | 9.74 | 9.74 | 9.74 | ChEMBL |
MC4 | MC4R | Human | Melanocortin | A | pEC50 | 8.75 | 8.75 | 8.75 | ChEMBL |