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BDBM50086593 CHEMBL3426291

SMILES: CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1

InChI Key: InChIKey=KDRCAHUBNIAWGX-HUKZQLBGSA-N

Data: 1 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50086593   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086593
PNG
(CHEMBL3426291)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1S/C69H87FN14O18S2/c1-5-40-27-44(102-4)22-23-45(40)41-20-18-39(19-21-41)26-50(62(95)77-48(59(72)92)17-11-14-38-12-7-6-8-13-38)79-63(96)51(29-57(90)91)80-64(97)52(33-85)81-67(100)58(37(2)86)83-68(101)69(3,30-42-15-9-10-16-46(42)70)84-66(99)54-35-104-103-34-53(82-60(93)47(71)28-43-31-73-36-75-43)65(98)78-49(24-25-56(88)89)61(94)74-32-55(87)76-54/h6-10,12-13,15-16,18-23,27,31,36-37,47-54,58,85-86H,5,11,14,17,24-26,28-30,32-35,71H2,1-4H3,(H2,72,92)(H,73,75)(H,74,94)(H,76,87)(H,77,95)(H,78,98)(H,79,96)(H,80,97)(H,81,100)(H,82,93)(H,83,101)(H,84,99)(H,88,89)(H,90,91)/t37-,47+,48+,49+,50+,51+,52+,53-,54+,58+,69+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.40E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086593
PNG
(CHEMBL3426291)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1S/C69H87FN14O18S2/c1-5-40-27-44(102-4)22-23-45(40)41-20-18-39(19-21-41)26-50(62(95)77-48(59(72)92)17-11-14-38-12-7-6-8-13-38)79-63(96)51(29-57(90)91)80-64(97)52(33-85)81-67(100)58(37(2)86)83-68(101)69(3,30-42-15-9-10-16-46(42)70)84-66(99)54-35-104-103-34-53(82-60(93)47(71)28-43-31-73-36-75-43)65(98)78-49(24-25-56(88)89)61(94)74-32-55(87)76-54/h6-10,12-13,15-16,18-23,27,31,36-37,47-54,58,85-86H,5,11,14,17,24-26,28-30,32-35,71H2,1-4H3,(H2,72,92)(H,73,75)(H,74,94)(H,76,87)(H,77,95)(H,78,98)(H,79,96)(H,80,97)(H,81,100)(H,82,93)(H,83,101)(H,84,99)(H,88,89)(H,90,91)/t37-,47+,48+,49+,50+,51+,52+,53-,54+,58+,69+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 600n/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human GLP-1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair