BDBM179971 US9688669, Example 106

SMILES: C[C@]1(O)C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1

InChI Key: InChIKey=IQCAGIZJOKVZQI-AZVUBCEASA-N

Data: 1 KI  2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 179971   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM179971 (US9688669, Example 106) Show SMILES C[C@]1(O)C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:14.15,4.6,1.0,wD:19.22,1.1,(-7.16,-3.91,;-5.68,-3.51,;-6.08,-2.02,;-5.28,-5,;-3.79,-4.6,;-4.19,-3.11,;-2.46,-5.37,;-1.12,-6.14,;.21,-6.91,;.21,-8.45,;1.54,-9.22,;2.88,-8.45,;2.88,-6.91,;1.54,-6.14,;4.21,-6.14,;4.21,-4.6,;5.68,-4.12,;6.45,-2.79,;6.58,-5.37,;5.68,-6.61,;6.07,-8.1,;7.56,-8.5,;7.96,-9.99,;6.87,-11.08,;5.38,-10.68,;4.3,-11.77,;4.99,-9.19,)| Show InChI InChI=1S/C21H19FN2O3/c1-21(26)9-14(10-21)6-5-13-7-16(12-23-11-13)18-19(27-20(25)24-18)15-3-2-4-17(22)8-15/h2-4,7-8,11-12,14,18-19,26H,9-10H2,1H3,(H,24,25)/t14-,18-,19-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Isoform 1 of Metabotropic glutamate receptor 5 (5a) (Homo sapiens (Human))	BDBM179971 (US9688669, Example 106) Show SMILES C[C@]1(O)C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:14.15,4.6,1.0,wD:19.22,1.1,(-7.16,-3.91,;-5.68,-3.51,;-6.08,-2.02,;-5.28,-5,;-3.79,-4.6,;-4.19,-3.11,;-2.46,-5.37,;-1.12,-6.14,;.21,-6.91,;.21,-8.45,;1.54,-9.22,;2.88,-8.45,;2.88,-6.91,;1.54,-6.14,;4.21,-6.14,;4.21,-4.6,;5.68,-4.12,;6.45,-2.79,;6.58,-5.37,;5.68,-6.61,;6.07,-8.1,;7.56,-8.5,;7.96,-9.99,;6.87,-11.08,;5.38,-10.68,;4.3,-11.77,;4.99,-9.19,)| Show InChI InChI=1S/C21H19FN2O3/c1-21(26)9-14(10-21)6-5-13-7-16(12-23-11-13)18-19(27-20(25)24-18)15-3-2-4-17(22)8-15/h2-4,7-8,11-12,14,18-19,26H,9-10H2,1H3,(H,24,25)/t14-,18-,19-,21-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	295	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...				US Patent US9688669 (2017) BindingDB Entry DOI: 10.7270/Q25T3HN9
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM179971 (US9688669, Example 106) Show SMILES C[C@]1(O)C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:14.15,4.6,1.0,wD:19.22,1.1,(-7.16,-3.91,;-5.68,-3.51,;-6.08,-2.02,;-5.28,-5,;-3.79,-4.6,;-4.19,-3.11,;-2.46,-5.37,;-1.12,-6.14,;.21,-6.91,;.21,-8.45,;1.54,-9.22,;2.88,-8.45,;2.88,-6.91,;1.54,-6.14,;4.21,-6.14,;4.21,-4.6,;5.68,-4.12,;6.45,-2.79,;6.58,-5.37,;5.68,-6.61,;6.07,-8.1,;7.56,-8.5,;7.96,-9.99,;6.87,-11.08,;5.38,-10.68,;4.3,-11.77,;4.99,-9.19,)| Show InChI InChI=1S/C21H19FN2O3/c1-21(26)9-14(10-21)6-5-13-7-16(12-23-11-13)18-19(27-20(25)24-18)15-3-2-4-17(22)8-15/h2-4,7-8,11-12,14,18-19,26H,9-10H2,1H3,(H,24,25)/t14-,18-,19-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	330	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Positive allosteric modulation activity at human mGluR5A expressed in HEK293(ZF) cells co-expressing rat glutamate-aspartate transporter assessed as ...				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair