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Name | Calcitonin gene-related peptide type 1 receptor |
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Species | Homo sapiens (Human) |
Gene | CALCRL |
Synonym | CRLR CLR (unofficial abbreviation in common use) CGRP type 1 receptor Calcitonin receptor-like receptor |
Disease | Migraine; Cluster headaches Migraine |
Length | 461 |
Amino acid sequence | MEKKCTLNFLVLLPFFMILVTAELEESPEDSIQLGVTRNKIMTAQYECYQKIMQDPIQQAEGVYCNRTWDGWLCWNDVAAGTESMQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASNRTWTNYTQCNVNTHEKVKTALNLFYLTIIGHGLSIASLLISLGIFFYFKSLSCQRITLHKNLFFSFVCNSVVTIIHLTAVANNQALVATNPVSCKVSQFIHLYLMGCNYFWMLCEGIYLHTLIVVAVFAEKQHLMWYYFLGWGFPLIPACIHAIARSLYYNDNCWISSDTHLLYIIHGPICAALLVNLFFLLNIVRVLITKLKVTHQAESNLYMKAVRATLILVPLLGIEFVLIPWRPEGKIAEEVYDYIMHILMHFQGLLVSTIFCFFNGEVQAILRRNWNQYKIQFGNSFSNSEALRSASYTVSTISDGPGYSHDCPSEHLNGKSIHDIENVLLKPENLYN |
UniProt | Q16602 |
Protein Data Bank | 3n7r, 6e3y, 6d1u, 5v6y, 4rwg, 4rwf, 3n7s |
GPCR-HGmod model | Q16602 |
3D structure model | This structure is from PDB ID 3n7r. |
BioLiP | BL0314647, BL0314642, BL0314643,BL0314645,BL0314648, BL0314644,BL0314646,BL0314649, BL0403127,BL0403130,BL0403133,, BL0403128,BL0403131,BL0403134,, BL0403129,BL0403132,BL0403135,, BL0425957,BL0425959,BL0425961, BL0425958,BL0425960,BL0425962, BL0427207,BL0427208, BL0314641, BL0183084, BL0183083, BL0183080, BL0183079 |
Therapeutic Target Database | T32262 |
ChEMBL | CHEMBL3798 |
IUPHAR | N/A |
DrugBank | BE0009009 |
Name | CHEMBL382469 |
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Molecular formula | C37H45Br2N9O5 |
IUPAC name | N-[(2S)-1-[[(2R)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide |
Molecular weight | 855.633 |
Hydrogen bond acceptor | 8 |
Hydrogen bond donor | 5 |
XlogP | 3.2 |
Synonyms | BDBM50173475 SCHEMBL3961638 4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid [(S)-1-[(R)-5-amino-1-(4-pyridin-4-yl-piperazine-1-carbonyl)-pentylcarbamoyl]-2-(3,5-dibromo-4-hydroxy-phenyl)-ethyl]-amide |
Inchi Key | YYSNPBLETNIGCW-JSOSNVBQSA-N |
Inchi ID | InChI=1S/C37H45Br2N9O5/c38-27-21-24(22-28(39)33(27)49)23-31(44-36(52)47-15-10-26(11-16-47)48-32-7-2-1-5-29(32)43-37(48)53)34(50)42-30(6-3-4-12-40)35(51)46-19-17-45(18-20-46)25-8-13-41-14-9-25/h1-2,5,7-9,13-14,21-22,26,30-31,49H,3-4,6,10-12,15-20,23,40H2,(H,42,50)(H,43,53)(H,44,52)/t30-,31+/m1/s1 |
PubChem CID | 44403860 |
ChEMBL | CHEMBL382469 |
IUPHAR | N/A |
BindingDB | 50173475 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. |
Parameter | Value | Reference | Database source |
---|---|---|---|
IC50 | 0.2 nM | PMID16161996 | BindingDB,ChEMBL |
IC50 | 2.7 nM | PMID16161996 | BindingDB,ChEMBL |
Kd | 0.0794 nM | PMID16161996 | BindingDB |
Kd | 0.07943 nM | PMID16161996 | ChEMBL |
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