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SMILES: NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(OC3CC3)c2)-c2nc(cs2)C(O)=O)cc1F

InChI Key: InChIKey=AOCZTOCUQOZJKJ-UHFFFAOYSA-N

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 7 hits for monomerid = 489092   
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
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM489092
PNG
(2-(3-(3- cydopropoxy-4- fluorophenyl)-5- (cyclopro...)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(OC3CC3)c2)-c2nc(cs2)C(O)=O)cc1F
Show InChI InChI=1S/C27H24F2N4O5S2/c28-19-7-4-16(12-23(19)38-17-5-6-17)25-18(9-15-3-8-24(20(29)10-15)40(30,36)37)22(11-14-1-2-14)33(32-25)27-31-21(13-39-27)26(34)35/h3-4,7-8,10,12-14,17H,1-2,5-6,9,11H2,(H,34,35)(H2,30,36,37)
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US Patent
n/an/a<100n/an/an/an/an/an/a



THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES; VANDERBILT UNIVERSITY; THE UAB RESEARCH FOUNDATION; THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA

US Patent


Assay Description
Test compounds were placed in a Greiner Bio-One (Monroe, N.C.) 1536-well black solid bottom assay plate. 200 millimolar (mM) Tris HCl, pH 7.4, 100 mi...


US Patent US10961200 (2021)


BindingDB Entry DOI: 10.7270/Q2474DZ9
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM489092
PNG
(2-(3-(3- cydopropoxy-4- fluorophenyl)-5- (cyclopro...)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(OC3CC3)c2)-c2nc(cs2)C(O)=O)cc1F
Show InChI InChI=1S/C27H24F2N4O5S2/c28-19-7-4-16(12-23(19)38-17-5-6-17)25-18(9-15-3-8-24(20(29)10-15)40(30,36)37)22(11-14-1-2-14)33(32-25)27-31-21(13-39-27)26(34)35/h3-4,7-8,10,12-14,17H,1-2,5-6,9,11H2,(H,34,35)(H2,30,36,37)
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n/an/a<100n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PN98TV
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM489092
PNG
(2-(3-(3- cydopropoxy-4- fluorophenyl)-5- (cyclopro...)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(OC3CC3)c2)-c2nc(cs2)C(O)=O)cc1F
Show InChI InChI=1S/C27H24F2N4O5S2/c28-19-7-4-16(12-23(19)38-17-5-6-17)25-18(9-15-3-8-24(20(29)10-15)40(30,36)37)22(11-14-1-2-14)33(32-25)27-31-21(13-39-27)26(34)35/h3-4,7-8,10,12-14,17H,1-2,5-6,9,11H2,(H,34,35)(H2,30,36,37)
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n/an/a 8n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127974
BindingDB Entry DOI: 10.7270/Q24J0JV6
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM489092
PNG
(2-(3-(3- cydopropoxy-4- fluorophenyl)-5- (cyclopro...)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(OC3CC3)c2)-c2nc(cs2)C(O)=O)cc1F
Show InChI InChI=1S/C27H24F2N4O5S2/c28-19-7-4-16(12-23(19)38-17-5-6-17)25-18(9-15-3-8-24(20(29)10-15)40(30,36)37)22(11-14-1-2-14)33(32-25)27-31-21(13-39-27)26(34)35/h3-4,7-8,10,12-14,17H,1-2,5-6,9,11H2,(H,34,35)(H2,30,36,37)
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n/an/an/a 0.00400n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127974
BindingDB Entry DOI: 10.7270/Q24J0JV6
More data for this
Ligand-Target Pair
L-lactate dehydrogenase B chain


(Homo sapiens (Human))
BDBM489092
PNG
(2-(3-(3- cydopropoxy-4- fluorophenyl)-5- (cyclopro...)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(OC3CC3)c2)-c2nc(cs2)C(O)=O)cc1F
Show InChI InChI=1S/C27H24F2N4O5S2/c28-19-7-4-16(12-23(19)38-17-5-6-17)25-18(9-15-3-8-24(20(29)10-15)40(30,36)37)22(11-14-1-2-14)33(32-25)27-31-21(13-39-27)26(34)35/h3-4,7-8,10,12-14,17H,1-2,5-6,9,11H2,(H,34,35)(H2,30,36,37)
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127974
BindingDB Entry DOI: 10.7270/Q24J0JV6
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM489092
PNG
(2-(3-(3- cydopropoxy-4- fluorophenyl)-5- (cyclopro...)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(OC3CC3)c2)-c2nc(cs2)C(O)=O)cc1F
Show InChI InChI=1S/C27H24F2N4O5S2/c28-19-7-4-16(12-23(19)38-17-5-6-17)25-18(9-15-3-8-24(20(29)10-15)40(30,36)37)22(11-14-1-2-14)33(32-25)27-31-21(13-39-27)26(34)35/h3-4,7-8,10,12-14,17H,1-2,5-6,9,11H2,(H,34,35)(H2,30,36,37)
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n/an/a 1.90E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127974
BindingDB Entry DOI: 10.7270/Q24J0JV6
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM489092
PNG
(2-(3-(3- cydopropoxy-4- fluorophenyl)-5- (cyclopro...)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(OC3CC3)c2)-c2nc(cs2)C(O)=O)cc1F
Show InChI InChI=1S/C27H24F2N4O5S2/c28-19-7-4-16(12-23(19)38-17-5-6-17)25-18(9-15-3-8-24(20(29)10-15)40(30,36)37)22(11-14-1-2-14)33(32-25)27-31-21(13-39-27)26(34)35/h3-4,7-8,10,12-14,17H,1-2,5-6,9,11H2,(H,34,35)(H2,30,36,37)
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n/an/a 2.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127974
BindingDB Entry DOI: 10.7270/Q24J0JV6
More data for this
Ligand-Target Pair