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15 similar compounds to monomer 50230128

Compile data set for download or QSAR
Wt: 605.6
BDBM50230132
Wt: 375.3
BDBM50117914
Purchase
Wt: 1540.8
BDBM50082072
Wt: 1384.4
BDBM50082074
Wt: 1367.5
BDBM50082079
Wt: 377.4
BDBM50082082
Wt: 336.4
BDBM50082085
Wt: 351.4
BDBM50082086
Wt: 363.4
BDBM50082088
Wt: 337.4
BDBM50082091
Wt: 351.4
BDBM50082089
Wt: 1344.4
BDBM50082068
Wt: 1384.4
BDBM50082076
Wt: 338.4
BDBM50117918
Wt: 395.4
BDBM50146367

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 50230132,50117914,50082072,50082074,50082079,50082082,50082085,50082086,50082088,50082091,50082089,50082068,50082076,50117918,50146367   
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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50230132
PNG
(CHEMBL324568 | SKF-106760)
Show SMILES CN1[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CSSC[C@H](NC(C)=O)C1=O)C(N)=O
Show InChI InChI=1S/C21H35N9O8S2/c1-10(31)27-13-9-40-39-8-12(17(22)35)29-18(36)11(6-16(33)34)28-15(32)7-26-19(37)14(30(2)20(13)38)4-3-5-25-21(23)24/h11-14H,3-9H2,1-2H3,(H2,22,35)(H,26,37)(H,27,31)(H,28,32)(H,29,36)(H,33,34)(H4,23,24,25)/t11-,12-,13-,14-/m0/s1
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175n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in canine platelet-rich plasma


J Med Chem 35: 3970-2 (1992)


Article DOI: 10.1021/jm00099a027
BindingDB Entry DOI: 10.7270/Q2V9871V
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082085
PNG
(CHEMBL3422567)
Show SMILES O=C(CCCCN1CCCCC1)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H28N2O/c25-22(11-5-8-18-24-16-6-2-7-17-24)23-21-14-12-20(13-15-21)19-9-3-1-4-10-19/h1,3-4,9-10,12-15H,2,5-8,11,16-18H2,(H,23,25)
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190n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50117918
PNG
(CHEMBL3612466)
Show SMILES CCC(=O)NCC1CCc2ccc(OC)cc2N1Cc1ccccc1
Show InChI InChI=1S/C21H26N2O2/c1-3-21(24)22-14-18-11-9-17-10-12-19(25-2)13-20(17)23(18)15-16-7-5-4-6-8-16/h4-8,10,12-13,18H,3,9,11,14-15H2,1-2H3,(H,22,24)
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214n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino"Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins


J Med Chem 58: 7512-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01066
BindingDB Entry DOI: 10.7270/Q20R9R6D
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082082
PNG
(CHEMBL3422582)
Show SMILES O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C23H27N3O2/c27-23(3-1-2-12-26-13-15-28-16-14-26)25-21-7-4-18(5-8-21)19-6-9-22-20(17-19)10-11-24-22/h4-11,17,24H,1-3,12-16H2,(H,25,27)
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310n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082091
PNG
(CHEMBL3422573)
Show SMILES O=C(NCCCCN1CCCCC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C21H27N3O/c25-21(23-13-2-5-16-24-14-3-1-4-15-24)19-10-8-18(9-11-19)20-7-6-12-22-17-20/h6-12,17H,1-5,13-16H2,(H,23,25)
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1.40E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082086
PNG
(CHEMBL3422568)
Show SMILES CN1CCN(CCCCC(=O)Nc2ccc(cc2)-c2ccccc2)CC1
Show InChI InChI=1S/C22H29N3O/c1-24-15-17-25(18-16-24)14-6-5-9-22(26)23-21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-4,7-8,10-13H,5-6,9,14-18H2,1H3,(H,23,26)
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1.62E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082088
PNG
(CHEMBL3422570)
Show SMILES CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H29N3O/c1-25-16-22-15-21(25)17-26(22)14-6-5-9-23(27)24-20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-4,7-8,10-13,21-22H,5-6,9,14-17H2,1H3,(H,24,27)/t21-,22-/m0/s1
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3.20E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082089
PNG
(CHEMBL3422571)
Show SMILES O=C(CCCCN1CC2(COC2)C1)Nc1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C21H25N3O2/c25-20(5-1-2-11-24-13-21(14-24)15-26-16-21)23-19-8-6-17(7-9-19)18-4-3-10-22-12-18/h3-4,6-10,12H,1-2,5,11,13-16H2,(H,23,25)
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082082
PNG
(CHEMBL3422582)
Show SMILES O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C23H27N3O2/c27-23(3-1-2-12-26-13-15-28-16-14-26)25-21-7-4-18(5-8-21)19-6-9-22-20(17-19)10-11-24-22/h4-11,17,24H,1-3,12-16H2,(H,25,27)
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n/an/an/an/a 997n/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by fluorescent calcium assay


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50082072
PNG
(CHEMBL3422513)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C76H117N17O17/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28-65(100)82-37-22-21-26-54(87-73(108)60(43-63(77)98)92-72(107)59(85-48(4)95)42-51-31-35-53(97)36-32-51)70(105)91-61(44-64(78)99)74(109)93-62(46-94)75(110)90-58(41-49-24-18-17-19-25-49)68(103)84-45-66(101)86-57(39-47(2)3)71(106)88-55(27-23-38-83-76(80)81)69(104)89-56(67(79)102)40-50-29-33-52(96)34-30-50/h17-19,24-25,29-36,47,54-62,94,96-97H,5-16,20-23,26-28,37-46H2,1-4H3,(H2,77,98)(H2,78,99)(H2,79,102)(H,82,100)(H,84,103)(H,85,95)(H,86,101)(H,87,108)(H,88,106)(H,89,104)(H,90,110)(H,91,105)(H,92,107)(H,93,109)(H4,80,81,83)/t54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
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n/an/an/an/a>500n/an/an/an/a



UMR7247; Universit£ Fran£ois Rabelais Tours; IFCE)

Curated by ChEMBL


Assay Description
Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 ...


J Med Chem 58: 3459-70 (2015)


Article DOI: 10.1021/jm5019675
BindingDB Entry DOI: 10.7270/Q2JD4ZHJ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50230132
PNG
(CHEMBL324568 | SKF-106760)
Show SMILES CN1[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CSSC[C@H](NC(C)=O)C1=O)C(N)=O
Show InChI InChI=1S/C21H35N9O8S2/c1-10(31)27-13-9-40-39-8-12(17(22)35)29-18(36)11(6-16(33)34)28-15(32)7-26-19(37)14(30(2)20(13)38)4-3-5-25-21(23)24/h11-14H,3-9H2,1-2H3,(H2,22,35)(H,26,37)(H,27,31)(H,28,32)(H,29,36)(H,33,34)(H4,23,24,25)/t11-,12-,13-,14-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in canine platelet-rich plasma


J Med Chem 35: 3970-2 (1992)


Article DOI: 10.1021/jm00099a027
BindingDB Entry DOI: 10.7270/Q2V9871V
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50082068
PNG
(CHEMBL3422414)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C62H89N17O17/c1-33(2)25-44(57(92)74-42(14-10-24-69-62(66)67)55(90)75-43(53(65)88)26-37-15-19-39(83)20-16-37)72-52(87)31-70-54(89)45(27-36-11-6-5-7-12-36)76-61(96)49(32-80)79-60(95)48(30-51(64)86)77-56(91)41(13-8-9-23-68-34(3)81)73-59(94)47(29-50(63)85)78-58(93)46(71-35(4)82)28-38-17-21-40(84)22-18-38/h5-7,11-12,15-22,33,41-49,80,83-84H,8-10,13-14,23-32H2,1-4H3,(H2,63,85)(H2,64,86)(H2,65,88)(H,68,81)(H,70,89)(H,71,82)(H,72,87)(H,73,94)(H,74,92)(H,75,90)(H,76,96)(H,77,91)(H,78,93)(H,79,95)(H4,66,67,69)/t41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/an/an/a 0.0800n/an/an/an/a



UMR7247; Universit£ Fran£ois Rabelais Tours; IFCE)

Curated by ChEMBL


Assay Description
Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 ...


J Med Chem 58: 3459-70 (2015)


Article DOI: 10.1021/jm5019675
BindingDB Entry DOI: 10.7270/Q2JD4ZHJ
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 500n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against wild type Escherichia coli gyrase


Bioorg Med Chem Lett 16: 1272-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.065
BindingDB Entry DOI: 10.7270/Q22R3R76
More data for this
Ligand-Target Pair
Topoisomerase IV subunit A


(Staphylococcus aureus)
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4


Bioorg Med Chem Lett 16: 1272-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.065
BindingDB Entry DOI: 10.7270/Q22R3R76
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 500n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli gyrase


J Med Chem 49: 6435-8 (2006)


Article DOI: 10.1021/jm060505l
BindingDB Entry DOI: 10.7270/Q21N80RC
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 9.40E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A


Antimicrob Agents Chemother 54: 3478-80 (2010)


Article DOI: 10.1128/AAC.00287-10
BindingDB Entry DOI: 10.7270/Q2959HS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50146367
PNG
(CHEMBL1623045)
Show SMILES CC(C)OC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CCN(C)C)c2c1
Show InChI InChI=1S/C23H29N3O3/c1-16(2)29-23(28)24-19-12-11-18-10-9-17-7-5-6-8-20(17)26(21(18)15-19)22(27)13-14-25(3)4/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,24,28)
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n/an/a 1.79E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET as...


Eur J Med Chem 108: 505-28 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.018
BindingDB Entry DOI: 10.7270/Q2BG2QV6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 1.29E+5n/an/an/an/an/an/a



Gedeon Richter Ltd

Curated by ChEMBL


Assay Description
Inhibition of human Potassium channel HERG expressed in mammalian cells


Bioorg Med Chem Lett 13: 2773-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00492-x
BindingDB Entry DOI: 10.7270/Q2QZ2BGZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 1.29E+5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human voltage-gated potassium channel subunit Kv11.1 (ERG K+ channel) in open state


Bioorg Med Chem Lett 15: 1737-41 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.008
BindingDB Entry DOI: 10.7270/Q2FT8NCR
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 1.29E+5n/an/an/an/an/an/a



CASMedChem Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human ERG in MCF7 cells


Eur J Med Chem 44: 1926-32 (2009)


Article DOI: 10.1016/j.ejmech.2008.11.009
BindingDB Entry DOI: 10.7270/Q2TM7CCD
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 1.29E+5n/an/an/an/an/an/a



Reverse proteomics research institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against potassium channel HERG


Bioorg Med Chem Lett 15: 2886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.080
BindingDB Entry DOI: 10.7270/Q29S1S7C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 1.29E+5n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by whole cell patch clamp technique


Bioorg Med Chem 16: 6252-60 (2008)


Article DOI: 10.1016/j.bmc.2008.04.028
BindingDB Entry DOI: 10.7270/Q25D8T25
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 1.30E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
K+ channel blocking activity in Chinese hamster ovary cells expressing HERG Kv11.1


J Med Chem 45: 3844-53 (2002)


Article DOI: 10.1021/jm0208875
BindingDB Entry DOI: 10.7270/Q2NC61X3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 1.29E+5n/an/an/an/an/an/a



TCG Lifesciences Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Eur J Med Chem 46: 618-30 (2011)


Article DOI: 10.1016/j.ejmech.2010.11.042
BindingDB Entry DOI: 10.7270/Q2WQ052W
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50082079
PNG
(CHEMBL3422412)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C64H90N18O16/c1-34(2)25-46(59(94)76-44(18-12-24-71-64(68)69)58(93)77-45(55(67)90)26-38-19-21-40(86)22-20-38)75-54(89)32-73-56(91)47(27-37-13-6-5-7-14-37)78-63(98)51(33-83)82-62(97)50(30-53(66)88)81-60(95)48(28-39-31-72-42-16-9-8-15-41(39)42)79-61(96)49(29-52(65)87)80-57(92)43(74-36(4)85)17-10-11-23-70-35(3)84/h5-9,13-16,19-22,31,34,43-51,72,83,86H,10-12,17-18,23-30,32-33H2,1-4H3,(H2,65,87)(H2,66,88)(H2,67,90)(H,70,84)(H,73,91)(H,74,85)(H,75,89)(H,76,94)(H,77,93)(H,78,98)(H,79,96)(H,80,92)(H,81,95)(H,82,97)(H4,68,69,71)/t43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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n/an/an/an/a 0.900n/an/an/an/a



UMR7247; Universit£ Fran£ois Rabelais Tours; IFCE)

Curated by ChEMBL


Assay Description
Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 ...


J Med Chem 58: 3459-70 (2015)


Article DOI: 10.1021/jm5019675
BindingDB Entry DOI: 10.7270/Q2JD4ZHJ
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 1


(Homo sapiens (Human))
BDBM50082074
PNG
(CHEMBL3422408)
Show SMILES CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)n1cc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)nn1
Show InChI InChI=1S/C66H85N19O15/c1-35(2)24-54(65(100)76-46(14-9-23-72-66(70)71)59(94)77-47(57(69)92)25-38-15-19-42(88)20-16-38)85-33-41(83-84-85)32-74-58(93)48(26-37-10-5-4-6-11-37)78-64(99)53(34-86)82-63(98)52(30-56(68)91)81-61(96)50(28-40-31-73-45-13-8-7-12-44(40)45)79-62(97)51(29-55(67)90)80-60(95)49(75-36(3)87)27-39-17-21-43(89)22-18-39/h4-8,10-13,15-22,31,33,35,46-54,73,86,88-89H,9,14,23-30,32,34H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H,74,93)(H,75,87)(H,76,100)(H,77,94)(H,78,99)(H,79,97)(H,80,95)(H,81,96)(H,82,98)(H4,70,71,72)/t46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



UMR7247; Universit£ Fran£ois Rabelais Tours; IFCE)

Curated by ChEMBL


Assay Description
Agonist activity at human NPFF1R expressed in CHO cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins by luminescence based...


J Med Chem 58: 3459-70 (2015)


Article DOI: 10.1021/jm5019675
BindingDB Entry DOI: 10.7270/Q2JD4ZHJ
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50082074
PNG
(CHEMBL3422408)
Show SMILES CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)n1cc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)nn1
Show InChI InChI=1S/C66H85N19O15/c1-35(2)24-54(65(100)76-46(14-9-23-72-66(70)71)59(94)77-47(57(69)92)25-38-15-19-42(88)20-16-38)85-33-41(83-84-85)32-74-58(93)48(26-37-10-5-4-6-11-37)78-64(99)53(34-86)82-63(98)52(30-56(68)91)81-61(96)50(28-40-31-73-45-13-8-7-12-44(40)45)79-62(97)51(29-55(67)90)80-60(95)49(75-36(3)87)27-39-17-21-43(89)22-18-39/h4-8,10-13,15-22,31,33,35,46-54,73,86,88-89H,9,14,23-30,32,34H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H,74,93)(H,75,87)(H,76,100)(H,77,94)(H,78,99)(H,79,97)(H,80,95)(H,81,96)(H,82,98)(H4,70,71,72)/t46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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n/an/an/an/a 0.0700n/an/an/an/a



UMR7247; Universit£ Fran£ois Rabelais Tours; IFCE)

Curated by ChEMBL


Assay Description
Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 ...


J Med Chem 58: 3459-70 (2015)


Article DOI: 10.1021/jm5019675
BindingDB Entry DOI: 10.7270/Q2JD4ZHJ
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50082076
PNG
(CHEMBL3422409)
Show SMILES CC(C)C[C@H](NC(=O)Cn1cc(nn1)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C66H85N19O15/c1-35(2)24-48(60(95)76-45(14-9-23-72-66(70)71)59(94)78-47(58(69)93)26-38-15-19-41(88)20-16-38)75-57(92)33-85-32-53(83-84-85)46(25-37-10-5-4-6-11-37)77-65(100)54(34-86)82-64(99)52(30-56(68)91)81-62(97)50(28-40-31-73-44-13-8-7-12-43(40)44)79-63(98)51(29-55(67)90)80-61(96)49(74-36(3)87)27-39-17-21-42(89)22-18-39/h4-8,10-13,15-22,31-32,35,45-52,54,73,86,88-89H,9,14,23-30,33-34H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,93)(H,74,87)(H,75,92)(H,76,95)(H,77,100)(H,78,94)(H,79,98)(H,80,96)(H,81,97)(H,82,99)(H4,70,71,72)/t45-,46-,47-,48-,49-,50-,51-,52-,54-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



UMR7247; Universit£ Fran£ois Rabelais Tours; IFCE)

Curated by ChEMBL


Assay Description
Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 ...


J Med Chem 58: 3459-70 (2015)


Article DOI: 10.1021/jm5019675
BindingDB Entry DOI: 10.7270/Q2JD4ZHJ
More data for this
Ligand-Target Pair