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Compile Data Set for Download or QSAR

Found 1395 hits with Last Name = 'ahn' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dipeptidyl peptidase IV


(Sus scrofa (pig))
BDBM50206821
PNG
((R)-3-amino-1-(2-benzoylpiperazin-1-yl)-4-(2,4,5-t...)
Show SMILES N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H22F3N3O2/c22-17-13-19(24)18(23)11-15(17)10-16(25)12-20(28)26-8-4-5-9-27(26)21(29)14-6-2-1-3-7-14/h1-3,6-7,11,13,16H,4-5,8-10,12,25H2/t16-/m1/s1
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44n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of pig kidney DPP4


Bioorg Med Chem Lett 17: 2622-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.111
BindingDB Entry DOI: 10.7270/Q21V5FS4
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Sus scrofa (pig))
BDBM50206820
PNG
((R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
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56.2n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of pig kidney DPP4


Bioorg Med Chem Lett 17: 2622-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.111
BindingDB Entry DOI: 10.7270/Q21V5FS4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50311254
PNG
(2-hydroxy-4-(2-hydroxy-6-pentadecyl-4-((2S,3R,4S,5...)
Show SMILES CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(O)=O)c(O)c1
Show InChI InChI=1S/C36H52O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-18-25(47-36-33(42)32(41)31(40)28(21-37)48-36)20-27(39)30(23)35(45)46-24-17-22(2)29(34(43)44)26(38)19-24/h17-20,28,31-33,36-42H,3-16,21H2,1-2H3,(H,43,44)/t28-,31-,32+,33-,36-/m1/s1
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100n/an/an/an/an/an/an/an/a



Silla University

Curated by ChEMBL


Assay Description
Competitive inhibition of PTP1B mediated pNPP hydrolysis by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 19: 6095-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.025
BindingDB Entry DOI: 10.7270/Q22J6BZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50155426
PNG
(1,3,5,8-Tetrahydroxy-xanthen-9-one | 1,3,5,8-tetra...)
Show SMILES Oc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O
Show InChI InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
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140n/an/an/an/an/an/an/an/a



Harvard Medical School



Assay Description
Cdk5, 33P-ATP and cofactors were added in the presence of tau protein. The reaction mixture was incubated to allow Cdk5 to transfer 33P from ATP to ...


Chem Biol 12: 811-23 (2005)


Article DOI: 10.1016/j.chembiol.2005.05.011
BindingDB Entry DOI: 10.7270/Q2ST7N84
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50155426
PNG
(1,3,5,8-Tetrahydroxy-xanthen-9-one | 1,3,5,8-tetra...)
Show SMILES Oc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O
Show InChI InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
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200n/a 200n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Cdk5, 33P-ATP and cofactors were added in the presence of tau protein. The reaction mixture was incubated to allow Cdk5 to transfer 33P from ATP to ...


Chem Biol 12: 811-23 (2005)


Article DOI: 10.1016/j.chembiol.2005.05.011
BindingDB Entry DOI: 10.7270/Q2ST7N84
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM59194
PNG
(4-aminothiazole, 2.0)
Show SMILES Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cccc(c1)N(=O)=O
Show InChI InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)
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660n/a 2.00E+3n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Cdk5, 33P-ATP and cofactors were added in the presence of tau protein. The reaction mixture was incubated to allow Cdk5 to transfer 33P from ATP to ...


Chem Biol 12: 811-23 (2005)


Article DOI: 10.1016/j.chembiol.2005.05.011
BindingDB Entry DOI: 10.7270/Q2ST7N84
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM59194
PNG
(4-aminothiazole, 2.0)
Show SMILES Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cccc(c1)N(=O)=O
Show InChI InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)
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690n/an/an/an/an/an/an/an/a



Harvard Medical School



Assay Description
Cdk5, 33P-ATP and cofactors were added in the presence of tau protein. The reaction mixture was incubated to allow Cdk5 to transfer 33P from ATP to ...


Chem Biol 12: 811-23 (2005)


Article DOI: 10.1016/j.chembiol.2005.05.011
BindingDB Entry DOI: 10.7270/Q2ST7N84
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50374277
PNG
(CHEMBL403094)
Show SMILES Oc1ccc-2c(c1)[C@@H]1Oc3ccccc3[C@@]3(O)CC(=O)c4c(O)cc(O)c-2c4[C@@H]13
Show InChI InChI=1S/C23H16O6/c24-10-5-6-11-12(7-10)22-21-20-18(11)14(25)8-15(26)19(20)16(27)9-23(21,28)13-3-1-2-4-17(13)29-22/h1-8,21-22,24-26,28H,9H2/t21-,22-,23-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Silla University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B by Lineweaver-Burke plot


Bioorg Med Chem Lett 18: 772-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.036
BindingDB Entry DOI: 10.7270/Q25B03BB
More data for this
Ligand-Target Pair
phosphatase Cdc25


(Homo sapiens (Human))
BDBM50253594
PNG
(1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)-2H-...)
Show SMILES COc1ccc(cc1)-n1nnc(SCC(=O)c2ccc(O)c(O)c2)n1
Show InChI InChI=1S/C16H14N4O4S/c1-24-12-5-3-11(4-6-12)20-18-16(17-19-20)25-9-15(23)10-2-7-13(21)14(22)8-10/h2-8,21-22H,9H2,1H3
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2.04E+4n/an/an/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay


J Med Chem 51: 5533-41 (2008)


Article DOI: 10.1021/jm701157g
BindingDB Entry DOI: 10.7270/Q20V8CMW
More data for this
Ligand-Target Pair
phosphatase Cdc25


(Homo sapiens (Human))
BDBM50253593
PNG
(2-(3,4-Dimethylphenylamino)-5-(3-furan-2-ylallylid...)
Show SMILES Cc1ccc(NC2=NC(=O)C(S2)=CC=Cc2ccco2)cc1C
Show InChI InChI=1S/C18H16N2O2S/c1-12-8-9-14(11-13(12)2)19-18-20-17(21)16(23-18)7-3-5-15-6-4-10-22-15/h3-11H,1-2H3,(H,19,20,21)
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2.14E+4n/an/an/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay


J Med Chem 51: 5533-41 (2008)


Article DOI: 10.1021/jm701157g
BindingDB Entry DOI: 10.7270/Q20V8CMW
More data for this
Ligand-Target Pair
phosphatase Cdc25


(Homo sapiens (Human))
BDBM50237948
PNG
((E)-2-(2-(5-(4-chlorophenyl)furan-2-yl)vinyl)-6-me...)
Show SMILES Clc1ccc(cc1)-c1ccc(\C=C\C2NC(=O)C(C#N)C(=S)N2c2ccccc2)o1
Show InChI InChI=1S/C23H16ClN3O2S/c24-16-8-6-15(7-9-16)20-12-10-18(29-20)11-13-21-26-22(28)19(14-25)23(30)27(21)17-4-2-1-3-5-17/h1-13,19,21H,(H,26,28)/b13-11+
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2.92E+4n/an/an/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay


J Med Chem 51: 5533-41 (2008)


Article DOI: 10.1021/jm701157g
BindingDB Entry DOI: 10.7270/Q20V8CMW
More data for this
Ligand-Target Pair
phosphatase Cdc25


(Homo sapiens (Human))
BDBM50253622
PNG
(2-[4-(4-chlorophenyl)-5-p-tolyl-4H-[1,2,4]triazol-...)
Show SMILES Cc1ccc(cc1)-c1nnc(SCC(=O)c2ccc(O)c(O)c2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H18ClN3O3S/c1-14-2-4-15(5-3-14)22-25-26-23(27(22)18-9-7-17(24)8-10-18)31-13-21(30)16-6-11-19(28)20(29)12-16/h2-12,28-29H,13H2,1H3
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3.75E+4n/an/an/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay


J Med Chem 51: 5533-41 (2008)


Article DOI: 10.1021/jm701157g
BindingDB Entry DOI: 10.7270/Q20V8CMW
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM167443
PNG
(US9073906, 128)
Show SMILES CC1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)NC1C2CC3CC1CC(C3)(C2)C(N)=O
Show InChI InChI=1S/C23H29Cl3N4O4S/c1-12-2-3-29(21-17(25)6-16(24)7-18(21)26)35(33,34)30(12)11-19(31)28-20-14-4-13-5-15(20)10-23(8-13,9-14)22(27)32/h6-7,12-15,20H,2-5,8-11H2,1H3,(H2,27,32)(H,28,31)
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n/an/a 0.100n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluoresce...


US Patent US9073906 (2015)


BindingDB Entry DOI: 10.7270/Q2RV0MFB
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM167438
PNG
(US9073906, 88)
Show SMILES NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
Show InChI InChI=1S/C22H27Cl3N4O4S/c23-15-6-16(24)20(17(25)7-15)29-3-1-2-28(34(29,32)33)11-18(30)27-19-13-4-12-5-14(19)10-22(8-12,9-13)21(26)31/h6-7,12-14,19H,1-5,8-11H2,(H2,26,31)(H,27,30)
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n/an/a 0.200n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluoresce...


US Patent US9073906 (2015)


BindingDB Entry DOI: 10.7270/Q2RV0MFB
More data for this
Ligand-Target Pair
Glucagon receptor


(Rattus norvegicus)
BDBM50104037
PNG
(CHEMBL428460 | His-Ser-Gln-Gly-Lys-Phe-Thr-Ser-Glu...)
Show InChI InChI=1S/C156H230N44O47S/c1-76(2)57-102(138(230)182-101(51-56-248-10)137(229)191-109(65-119(162)212)147(239)200-126(81(9)206)154(246)247)185-142(234)108(63-86-68-171-92-30-18-17-29-90(86)92)190-135(227)99(45-49-118(161)211)183-152(244)124(78(5)6)198-145(237)106(59-82-25-13-11-14-26-82)189-143(235)110(66-122(215)216)192-134(226)98(44-48-117(160)210)176-127(219)79(7)174-130(222)95(33-23-54-169-155(163)164)177-132(224)96(34-24-55-170-156(165)166)179-150(242)114(73-203)196-144(236)111(67-123(217)218)193-139(231)103(58-77(3)4)184-140(232)104(61-84-35-39-88(207)40-36-84)186-133(225)94(31-19-21-52-157)178-149(241)113(72-202)195-141(233)105(62-85-37-41-89(208)42-38-85)187-136(228)100-46-50-120(213)168-53-22-20-32-93(131(223)188-107(60-83-27-15-12-16-28-83)146(238)199-125(80(8)205)153(245)197-115(74-204)151(243)181-100)175-121(214)70-172-129(221)97(43-47-116(159)209)180-148(240)112(71-201)194-128(220)91(158)64-87-69-167-75-173-87/h11-18,25-30,35-42,68-69,75-81,91,93-115,124-126,171,201-208H,19-24,31-34,43-67,70-74,157-158H2,1-10H3,(H2,159,209)(H2,160,210)(H2,161,211)(H2,162,212)(H,167,173)(H,168,213)(H,172,221)(H,174,222)(H,175,214)(H,176,219)(H,177,224)(H,178,241)(H,179,242)(H,180,240)(H,181,243)(H,182,230)(H,183,244)(H,184,232)(H,185,234)(H,186,225)(H,187,228)(H,188,223)(H,189,235)(H,190,227)(H,191,229)(H,192,226)(H,193,231)(H,194,220)(H,195,233)(H,196,236)(H,197,245)(H,198,237)(H,199,238)(H,200,239)(H,215,216)(H,217,218)(H,246,247)(H4,163,164,169)(H4,165,166,170)/t79-,80+,81+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,124-,125-,126-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Glucagon receptor binding measured as 50% inhibitory concentration


J Med Chem 44: 3109-16 (2001)


Article DOI: 10.1021/jm010091q
BindingDB Entry DOI: 10.7270/Q2154HR7
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM243386
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES CC(C)Oc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H30ClN5O3S/c1-15(2)34-22-12-18-13-27-10-9-17(18)11-21(22)30-25-28-14-19(26)24(31-25)29-20-7-5-6-8-23(20)35(32,33)16(3)4/h5-8,11-12,14-16,27H,9-10,13H2,1-4H3,(H2,28,29,30,31)
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n/an/a 0.210n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
Glucagon receptor


(Rattus norvegicus)
BDBM50104040
PNG
(CHEMBL412488 | His-Ser-Gln-Gly-Thr-Phe-Thr-Ser-Asp...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C154H225N41O48S/c1-74(2)55-100(136(225)176-99(50-54-244-11)135(224)184-107(63-117(160)208)145(234)195-125(80(10)202)153(242)243)179-140(229)106(61-85-66-166-91-30-19-18-29-89(85)91)183-133(222)97(44-48-116(159)207)177-150(239)122(76(5)6)193-143(232)104(57-81-25-14-12-15-26-81)181-134(223)98-45-49-118(209)164-52-23-21-32-93(130(219)171-94(33-24-53-165-154(161)162)129(218)169-77(7)126(215)170-96(132(221)175-98)43-47-115(158)206)173-148(237)112(71-198)190-142(231)109(65-121(213)214)185-137(226)101(56-75(3)4)178-138(227)102(59-83-34-38-87(203)39-35-83)180-131(220)92(31-20-22-51-155)172-147(236)111(70-197)189-139(228)103(60-84-36-40-88(204)41-37-84)182-141(230)108(64-120(211)212)186-149(238)113(72-199)191-152(241)124(79(9)201)194-144(233)105(58-82-27-16-13-17-28-82)187-151(240)123(78(8)200)192-119(210)68-167-128(217)95(42-46-114(157)205)174-146(235)110(69-196)188-127(216)90(156)62-86-67-163-73-168-86/h12-19,25-30,34-41,66-67,73-80,90,92-113,122-125,166,196-204H,20-24,31-33,42-65,68-72,155-156H2,1-11H3,(H2,157,205)(H2,158,206)(H2,159,207)(H2,160,208)(H,163,168)(H,164,209)(H,167,217)(H,169,218)(H,170,215)(H,171,219)(H,172,236)(H,173,237)(H,174,235)(H,175,221)(H,176,225)(H,177,239)(H,178,227)(H,179,229)(H,180,220)(H,181,223)(H,182,230)(H,183,222)(H,184,224)(H,185,226)(H,186,238)(H,187,240)(H,188,216)(H,189,228)(H,190,231)(H,191,241)(H,192,210)(H,193,232)(H,194,233)(H,195,234)(H,211,212)(H,213,214)(H,242,243)(H4,161,162,165)/t77-,78+,79+,80+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Glucagon receptor binding measured as 50% inhibitory concentration


J Med Chem 44: 3109-16 (2001)


Article DOI: 10.1021/jm010091q
BindingDB Entry DOI: 10.7270/Q2154HR7
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM243393
PNG
(Preparation of 5-chloro-N4-2-(isopropylsulfonyl)ph...)
Show SMILES COc1cc2C(C)NCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O3S/c1-14(2)34(31,32)22-8-6-5-7-19(22)28-23-18(25)13-27-24(30-23)29-20-11-16-9-10-26-15(3)17(16)12-21(20)33-4/h5-8,11-15,26H,9-10H2,1-4H3,(H2,27,28,29,30)
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n/an/a 0.240n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM243395
PNG
(Preparation of 5-chloro-N4-2-(isopropylsulfonyl)ph...)
Show SMILES CCC1NCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc12
Show InChI InChI=1S/C25H30ClN5O3S/c1-5-19-17-13-22(34-4)21(12-16(17)10-11-27-19)30-25-28-14-18(26)24(31-25)29-20-8-6-7-9-23(20)35(32,33)15(2)3/h6-9,12-15,19,27H,5,10-11H2,1-4H3,(H2,28,29,30,31)
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n/an/a 0.300n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243393
PNG
(Preparation of 5-chloro-N4-2-(isopropylsulfonyl)ph...)
Show SMILES COc1cc2C(C)NCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O3S/c1-14(2)34(31,32)22-8-6-5-7-19(22)28-23-18(25)13-27-24(30-23)29-20-11-16-9-10-26-15(3)17(16)12-21(20)33-4/h5-8,11-15,26H,9-10H2,1-4H3,(H2,27,28,29,30)
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n/an/a 0.300n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50116683
PNG
(CHEMBL3608526 | US10053458, 49)
Show SMILES CCN1CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
Show InChI InChI=1S/C26H32ClN5O3S/c1-5-32-12-8-9-18-13-22(23(35-4)14-19(18)16-32)30-26-28-15-20(27)25(31-26)29-21-10-6-7-11-24(21)36(33,34)17(2)3/h6-7,10-11,13-15,17H,5,8-9,12,16H2,1-4H3,(H2,28,29,30,31)
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n/an/a 0.380n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM167440
PNG
(US9073906, 122)
Show SMILES NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
Show InChI InChI=1S/C23H29Cl3N4O4S/c24-16-7-17(25)21(18(26)8-16)30-4-2-1-3-29(35(30,33)34)12-19(31)28-20-14-5-13-6-15(20)11-23(9-13,10-14)22(27)32/h7-8,13-15,20H,1-6,9-12H2,(H2,27,32)(H,28,31)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluoresce...


US Patent US9073906 (2015)


BindingDB Entry DOI: 10.7270/Q2RV0MFB
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50116690
PNG
(CHEMBL3608528 | US10053458, 67)
Show SMILES CCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2CC1
Show InChI InChI=1S/C26H32ClN5O3S/c1-5-32-12-10-18-14-22(23(35-4)15-19(18)11-13-32)30-26-28-16-20(27)25(31-26)29-21-8-6-7-9-24(21)36(33,34)17(2)3/h6-9,14-17H,5,10-13H2,1-4H3,(H2,28,29,30,31)
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n/an/a 0.520n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50116696
PNG
(CHEMBL3608534 | US10053458, 52)
Show SMILES COc1cc2CN(CCO)CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H32ClN5O4S/c1-17(2)37(34,35)24-9-5-4-8-21(24)29-25-20(27)15-28-26(31-25)30-22-13-18-7-6-10-32(11-12-33)16-19(18)14-23(22)36-3/h4-5,8-9,13-15,17,33H,6-7,10-12,16H2,1-3H3,(H2,28,29,30,31)
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n/an/a 0.550n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50116699
PNG
(CHEMBL3608642 | US10053458, 53)
Show SMILES COc1cc2CN(CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C29H37ClN6O3S/c1-19(2)40(37,38)27-9-5-4-8-24(27)33-28-23(30)17-32-29(35-28)34-25-15-20-7-6-14-36(22-10-12-31-13-11-22)18-21(20)16-26(25)39-3/h4-5,8-9,15-17,19,22,31H,6-7,10-14,18H2,1-3H3,(H2,32,33,34,35)
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n/an/a 0.660n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116696
PNG
(CHEMBL3608534 | US10053458, 52)
Show SMILES COc1cc2CN(CCO)CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H32ClN5O4S/c1-17(2)37(34,35)24-9-5-4-8-21(24)29-25-20(27)15-28-26(31-25)30-22-13-18-7-6-10-32(11-12-33)16-19(18)14-23(22)36-3/h4-5,8-9,13-15,17,33H,6-7,10-12,16H2,1-3H3,(H2,28,29,30,31)
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n/an/a 0.700n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50116685
PNG
(CHEMBL3608644 | US10053458, 54)
Show SMILES COc1cc2CN(CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCOCC1
Show InChI InChI=1S/C29H36ClN5O4S/c1-19(2)40(36,37)27-9-5-4-8-24(27)32-28-23(30)17-31-29(34-28)33-25-15-20-7-6-12-35(22-10-13-39-14-11-22)18-21(20)16-26(25)38-3/h4-5,8-9,15-17,19,22H,6-7,10-14,18H2,1-3H3,(H2,31,32,33,34)
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n/an/a 0.780n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM167441
PNG
(US9073906, 123)
Show SMILES CN(CC(=O)NC1C2CC3CC1CC(C3)(C2)C(N)=O)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl
Show InChI InChI=1S/C21H27Cl3N4O4S/c1-27(33(31,32)28(2)19-15(23)5-14(22)6-16(19)24)10-17(29)26-18-12-3-11-4-13(18)9-21(7-11,8-12)20(25)30/h5-6,11-13,18H,3-4,7-10H2,1-2H3,(H2,25,30)(H,26,29)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluoresce...


US Patent US9073906 (2015)


BindingDB Entry DOI: 10.7270/Q2RV0MFB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a<1n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-...


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50384519
PNG
(CHEMBL2036239)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CCCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
Show InChI InChI=1S/C23H29Cl3N4O4S/c24-16-7-17(25)21(18(26)8-16)30-4-2-1-3-29(35(30,33)34)12-19(31)28-20-14-5-13-6-15(20)11-23(9-13,10-14)22(27)32/h7-8,13-15,20H,1-6,9-12H2,(H2,27,32)(H,28,31)/t13?,14?,15?,20-,23-
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay


ACS Med Chem Lett 3: 88-93 (2012)


Article DOI: 10.1021/ml200226x
BindingDB Entry DOI: 10.7270/Q2TH8NR0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50337787
PNG
((R)-2-(4-(((S)-3-((R)-3-amino-4-(2,4,5-trifluoroph...)
Show SMILES CC(C)[C@@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(O)=O
Show InChI InChI=1S/C26H31F3N4O4S/c1-14(2)23(26(36)37)32-18-5-3-15(4-6-18)13-31-24(35)25-33(7-8-38-25)22(34)11-17(30)9-16-10-20(28)21(29)12-19(16)27/h3-6,10,12,14,17,23,25,32H,7-9,11,13,30H2,1-2H3,(H,31,35)(H,36,37)/t17-,23-,25+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader


Bioorg Med Chem Lett 21: 1366-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.041
BindingDB Entry DOI: 10.7270/Q25B02R9
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50384522
PNG
(CHEMBL2036234)
Show SMILES CC1CN(CC(=O)N[C@H]2C3CC4CC2C[C@](C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(Cl)cc1Cl
Show InChI InChI=1S/C23H29Cl3N4O4S/c1-12-9-29(35(33,34)30(10-12)21-17(25)4-16(24)5-18(21)26)11-19(31)28-20-14-2-13-3-15(20)8-23(6-13,7-14)22(27)32/h4-5,12-15,20H,2-3,6-11H2,1H3,(H2,27,32)(H,28,31)/t12?,13?,14?,15?,20-,23-
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay


ACS Med Chem Lett 3: 88-93 (2012)


Article DOI: 10.1021/ml200226x
BindingDB Entry DOI: 10.7270/Q2TH8NR0
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50384521
PNG
(CHEMBL2036233)
Show SMILES CC1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)C(N)=O
Show InChI InChI=1S/C23H29Cl3N4O4S/c1-12-2-3-29(21-17(25)6-16(24)7-18(21)26)35(33,34)30(12)11-19(31)28-20-14-4-13-5-15(20)10-23(8-13,9-14)22(27)32/h6-7,12-15,20H,2-5,8-11H2,1H3,(H2,27,32)(H,28,31)/t12?,13?,14?,15?,20-,23-
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay


ACS Med Chem Lett 3: 88-93 (2012)


Article DOI: 10.1021/ml200226x
BindingDB Entry DOI: 10.7270/Q2TH8NR0
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50384520
PNG
(CHEMBL2036232)
Show SMILES CN(CC(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)C(N)=O)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl
Show InChI InChI=1S/C21H27Cl3N4O4S/c1-27(33(31,32)28(2)19-15(23)5-14(22)6-16(19)24)10-17(29)26-18-12-3-11-4-13(18)9-21(7-11,8-12)20(25)30/h5-6,11-13,18H,3-4,7-10H2,1-2H3,(H2,25,30)(H,26,29)/t11?,12?,13?,18-,21-
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay


ACS Med Chem Lett 3: 88-93 (2012)


Article DOI: 10.1021/ml200226x
BindingDB Entry DOI: 10.7270/Q2TH8NR0
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50384519
PNG
(CHEMBL2036239)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CCCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
Show InChI InChI=1S/C23H29Cl3N4O4S/c24-16-7-17(25)21(18(26)8-16)30-4-2-1-3-29(35(30,33)34)12-19(31)28-20-14-5-13-6-15(20)11-23(9-13,10-14)22(27)32/h7-8,13-15,20H,1-6,9-12H2,(H2,27,32)(H,28,31)/t13?,14?,15?,20-,23-
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TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay


ACS Med Chem Lett 3: 88-93 (2012)


Article DOI: 10.1021/ml200226x
BindingDB Entry DOI: 10.7270/Q2TH8NR0
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50384518
PNG
(CHEMBL2036240)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
Show InChI InChI=1S/C22H27Cl3N4O4S/c23-15-6-16(24)20(17(25)7-15)29-3-1-2-28(34(29,32)33)11-18(30)27-19-13-4-12-5-14(19)10-22(8-12,9-13)21(26)31/h6-7,12-14,19H,1-5,8-11H2,(H2,26,31)(H,27,30)/t12?,13?,14?,19-,22-
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay


ACS Med Chem Lett 3: 88-93 (2012)


Article DOI: 10.1021/ml200226x
BindingDB Entry DOI: 10.7270/Q2TH8NR0
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM243382
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2CNCC3(CCCC3)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C27H32ClN5O3S/c1-17(2)37(34,35)24-9-5-4-8-21(24)31-25-20(28)15-30-26(33-25)32-22-13-19-18(12-23(22)36-3)14-29-16-27(19)10-6-7-11-27/h4-5,8-9,12-13,15,17,29H,6-7,10-11,14,16H2,1-3H3,(H2,30,31,32,33)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM243376
PNG
(Preparation of 1-6-(5-chloro-4-(2-(isopropylsulfon...)
Show SMILES COc1cc2CN(CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(=O)CO
Show InChI InChI=1S/C25H28ClN5O5S/c1-15(2)37(34,35)22-7-5-4-6-19(22)28-24-18(26)12-27-25(30-24)29-20-10-16-8-9-31(23(33)14-32)13-17(16)11-21(20)36-3/h4-7,10-12,15,32H,8-9,13-14H2,1-3H3,(H2,27,28,29,30)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM167444
PNG
(US9073906, 156)
Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(Cl)cc1Cl
Show InChI InChI=1S/C23H29Cl3N4O4S/c1-12-9-29(35(33,34)30(10-12)21-17(25)4-16(24)5-18(21)26)11-19(31)28-20-14-2-13-3-15(20)8-23(6-13,7-14)22(27)32/h4-5,12-15,20H,2-3,6-11H2,1H3,(H2,27,32)(H,28,31)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluoresce...


US Patent US9073906 (2015)


BindingDB Entry DOI: 10.7270/Q2RV0MFB
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM243401
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2c(CCNC2(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H30ClN5O3S/c1-15(2)35(32,33)22-9-7-6-8-19(22)29-23-18(26)14-27-24(31-23)30-20-12-16-10-11-28-25(3,4)17(16)13-21(20)34-5/h6-9,12-15,28H,10-11H2,1-5H3,(H2,27,29,30,31)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM243402
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2CCNCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-16-12-25-9-8-15(16)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM243425
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES CCN1CCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1
Show InChI InChI=1S/C25H30ClN5O3S/c1-5-31-11-10-17-13-22(34-4)21(12-18(17)15-31)29-25-27-14-19(26)24(30-25)28-20-8-6-7-9-23(20)35(32,33)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H2,27,28,29,30)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM243431
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2CCN(Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C28H35ClN6O3S/c1-18(2)39(36,37)26-7-5-4-6-23(26)32-27-22(29)16-31-28(34-27)33-24-14-20-17-35(21-8-11-30-12-9-21)13-10-19(20)15-25(24)38-3/h4-7,14-16,18,21,30H,8-13,17H2,1-3H3,(H2,31,32,33,34)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50116693
PNG
(CHEMBL3608531 | US10053458, 51)
Show SMILES COc1cc2CN(CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(=O)CO
Show InChI InChI=1S/C26H30ClN5O5S/c1-16(2)38(35,36)23-9-5-4-8-20(23)29-25-19(27)13-28-26(31-25)30-21-11-17-7-6-10-32(24(34)15-33)14-18(17)12-22(21)37-3/h4-5,8-9,11-13,16,33H,6-7,10,14-15H2,1-3H3,(H2,28,29,30,31)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116699
PNG
(CHEMBL3608642 | US10053458, 53)
Show SMILES COc1cc2CN(CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C29H37ClN6O3S/c1-19(2)40(37,38)27-9-5-4-8-24(27)33-28-23(30)17-32-29(35-28)34-25-15-20-7-6-14-36(22-10-12-31-13-11-22)18-21(20)16-26(25)39-3/h4-5,8-9,15-17,19,22,31H,6-7,10-14,18H2,1-3H3,(H2,32,33,34,35)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116680
PNG
(CHEMBL3608523 | US10053458, 56)
Show SMILES COc1cc2CCCNCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O3S/c1-15(2)34(31,32)22-9-5-4-8-19(22)28-23-18(25)14-27-24(30-23)29-20-11-17-13-26-10-6-7-16(17)12-21(20)33-3/h4-5,8-9,11-12,14-15,26H,6-7,10,13H2,1-3H3,(H2,27,28,29,30)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50116692
PNG
(CHEMBL3608530 | US10053458, 59)
Show SMILES COc1cc2CCCN(Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)=O
Show InChI InChI=1S/C26H30ClN5O4S/c1-16(2)37(34,35)24-10-6-5-9-21(24)29-25-20(27)14-28-26(31-25)30-22-12-19-15-32(17(3)33)11-7-8-18(19)13-23(22)36-4/h5-6,9-10,12-14,16H,7-8,11,15H2,1-4H3,(H2,28,29,30,31)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50116686
PNG
(CHEMBL3608313 | US10053458, 63)
Show SMILES COc1cc2CCCN(Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCOCC1
Show InChI InChI=1S/C29H36ClN5O4S/c1-19(2)40(36,37)27-9-5-4-8-24(27)32-28-23(30)17-31-29(34-28)33-25-15-21-18-35(22-10-13-39-14-11-22)12-6-7-20(21)16-26(25)38-3/h4-5,8-9,15-17,19,22H,6-7,10-14,18H2,1-3H3,(H2,31,32,33,34)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM243370
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-15-8-9-25-12-16(15)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme...


US Patent US10053458 (2018)

More data for this
Ligand-Target Pair
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