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Compile Data Set for Download or QSAR

Found 324 hits with Last Name = 'kamiyama' and Initial = 't'   
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
Aromatase


(Homo sapiens (Human))		BDBM9955
PNG
((8S)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{1...)
Show SMILES C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:21|
Show InChI InChI=1S/C20H30O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-17H,4-5,7-12H2,1-3H3/t13-,14?,16?,17?,19?,20?/m0/s1
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 3.10 -50.5 37n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9960
PNG
((8R)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{1...)
Show SMILES C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:21|
Show InChI InChI=1S/C20H30O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-17H,4-5,7-12H2,1-3H3/t13-,14?,16?,17?,19?,20?/m1/s1
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 5.30 -49.1 49n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9968
PNG
((8R)-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,...)
Show SMILES CC12CCC3C(C[C@@H](O)C4=CCCCC34C)C1CCC2=O |r,t:9|
Show InChI InChI=1S/C19H28O2/c1-18-9-4-3-5-15(18)16(20)11-12-13-6-7-17(21)19(13,2)10-8-14(12)18/h5,12-14,16,20H,3-4,6-11H2,1-2H3/t12?,13?,14?,16-,18?,19?/m1/s1
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 6 -48.8 50n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9981
PNG
(2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]he...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1CCC2=O |t:8|
Show InChI InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h5,14-16H,3-4,6-12H2,1-2H3
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 6.80n/a 60n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9967
PNG
((8S)-8-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,...)
Show SMILES CO[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:22|
Show InChI InChI=1S/C20H30O2/c1-19-10-5-4-6-16(19)17(22-3)12-13-14-7-8-18(21)20(14,2)11-9-15(13)19/h6,13-15,17H,4-5,7-12H2,1-3H3/t13?,14?,15?,17-,19?,20?/m0/s1
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 12 -47.0 120n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9970
PNG
((8R)-8-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,...)
Show SMILES CO[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:22|
Show InChI InChI=1S/C20H30O2/c1-19-10-5-4-6-16(19)17(22-3)12-13-14-7-8-18(21)20(14,2)11-9-15(13)19/h6,13-15,17H,4-5,7-12H2,1-3H3/t13?,14?,15?,17-,19?,20?/m1/s1
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 12n/a 130n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9956
PNG
((8S)-8-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:22|
Show InChI InChI=1S/C21H32O/c1-4-14-13-15-17-8-9-19(22)21(17,3)12-10-18(15)20(2)11-6-5-7-16(14)20/h7,14-15,17-18H,4-6,8-13H2,1-3H3/t14-,15?,17?,18?,20?,21?/m0/s1
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 14 -46.6 110n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9966
PNG
((8S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}....)
Show SMILES CC(=O)O[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:24|
Show InChI InChI=1S/C21H30O3/c1-13(22)24-18-12-14-15-7-8-19(23)21(15,3)11-9-16(14)20(2)10-5-4-6-17(18)20/h6,14-16,18H,4-5,7-12H2,1-3H3/t14?,15?,16?,18-,20?,21?/m0/s1
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 18 -46.0 160n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9965
PNG
((8S)-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,...)
Show SMILES CC12CCC3C(C[C@H](O)C4=CCCCC34C)C1CCC2=O |r,t:9|
Show InChI InChI=1S/C19H28O2/c1-18-9-4-3-5-15(18)16(20)11-12-13-6-7-17(21)19(13,2)10-8-14(12)18/h5,12-14,16,20H,3-4,6-11H2,1-2H3/t12?,13?,14?,16-,18?,19?/m0/s1
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 21 -45.6 190n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9969
PNG
((8R)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}....)
Show SMILES CC(=O)O[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:24|
Show InChI InChI=1S/C21H30O3/c1-13(22)24-18-12-14-15-7-8-19(23)21(15,3)11-9-16(14)20(2)10-5-4-6-17(18)20/h6,14-16,18H,4-5,7-12H2,1-3H3/t14?,15?,16?,18-,20?,21?/m1/s1
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 24n/a 260n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9957
PNG
((8S)-2,15-dimethyl-8-propyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:23|
Show InChI InChI=1S/C22H34O/c1-4-7-15-14-16-18-9-10-20(23)22(18,3)13-11-19(16)21(2)12-6-5-8-17(15)21/h8,15-16,18-19H,4-7,9-14H2,1-3H3/t15-,16?,18?,19?,21?,22?/m0/s1
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 30 -44.7 230n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9961
PNG
((8R)-8-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:22|
Show InChI InChI=1S/C21H32O/c1-4-14-13-15-17-8-9-19(22)21(17,3)12-10-18(15)20(2)11-6-5-7-16(14)20/h7,14-15,17-18H,4-6,8-13H2,1-3H3/t14-,15?,17?,18?,20?,21?/m1/s1
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 43 -43.7 320n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9982
PNG
((14S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1CC[C@@H]2O |r,t:8|
Show InChI InChI=1S/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h5,14-17,20H,3-4,6-12H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1
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 45n/a 360n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9962
PNG
((8R)-2,15-dimethyl-8-propyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:23|
Show InChI InChI=1S/C22H34O/c1-4-7-15-14-16-18-9-10-20(23)22(18,3)13-11-19(16)21(2)12-6-5-8-17(15)21/h8,15-16,18-19H,4-7,9-14H2,1-3H3/t15-,16?,18?,19?,21?,22?/m1/s1
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 51 -43.3 440n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9976
PNG
((8R)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{1...)
Show SMILES C[C@@H]1CC2C3CCC(O)C3(C)CCC2C2(C)CCCC=C12 |r,t:21|
Show InChI InChI=1S/C20H32O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-18,21H,4-5,7-12H2,1-3H3/t13-,14?,16?,17?,18?,19?,20?/m1/s1
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 140n/a 1.60E+3n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9972
PNG
((8S)-8-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CC[C@H]1CC2C3CCC(O)C3(C)CCC2C2(C)CCCC=C12 |r,t:22|
Show InChI InChI=1S/C21H34O/c1-4-14-13-15-17-8-9-19(22)21(17,3)12-10-18(15)20(2)11-6-5-7-16(14)20/h7,14-15,17-19,22H,4-6,8-13H2,1-3H3/t14-,15?,17?,18?,19?,20?,21?/m0/s1
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 180n/a 1.30E+3n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9977
PNG
((8R)-8-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CC[C@@H]1CC2C3CCC(O)C3(C)CCC2C2(C)CCCC=C12 |r,t:22|
Show InChI InChI=1S/C21H34O/c1-4-14-13-15-17-8-9-19(22)21(17,3)12-10-18(15)20(2)11-6-5-7-16(14)20/h7,14-15,17-19,22H,4-6,8-13H2,1-3H3/t14-,15?,17?,18?,19?,20?,21?/m1/s1
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 340n/a 3.30E+3n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9971
PNG
((8S)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{1...)
Show SMILES C[C@H]1CC2C3CCC(O)C3(C)CCC2C2(C)CCCC=C12 |r,t:21|
Show InChI InChI=1S/C20H32O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-18,21H,4-5,7-12H2,1-3H3/t13-,14?,16?,17?,18?,19?,20?/m0/s1
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 380n/a 3.70E+3n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9958
PNG
((8S)-2,15-dimethyl-8-pentyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:25|
Show InChI InChI=1S/C24H38O/c1-4-5-6-9-17-16-18-20-11-12-22(25)24(20,3)15-13-21(18)23(2)14-8-7-10-19(17)23/h10,17-18,20-21H,4-9,11-16H2,1-3H3/t17-,18?,20?,21?,23?,24?/m0/s1
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 400 -38.0 9.00E+3n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9963
PNG
((8R)-2,15-dimethyl-8-pentyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:25|
Show InChI InChI=1S/C24H38O/c1-4-5-6-9-17-16-18-20-11-12-22(25)24(20,3)15-13-21(18)23(2)14-8-7-10-19(17)23/h10,17-18,20-21H,4-9,11-16H2,1-3H3/t17-,18?,20?,21?,23?,24?/m1/s1
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 1.20E+3 -35.2 1.20E+4n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9964
PNG
((8R)-2,15-dimethyl-8-octyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CCCCCCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:28|
Show InChI InChI=1S/C27H44O/c1-4-5-6-7-8-9-12-20-19-21-23-14-15-25(28)27(23,3)18-16-24(21)26(2)17-11-10-13-22(20)26/h13,20-21,23-24H,4-12,14-19H2,1-3H3/t20-,21?,23?,24?,26?,27?/m1/s1
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 2.60E+3 -33.2>5.00E+4n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9973
PNG
((8S)-2,15-dimethyl-8-propyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCC[C@H]1CC2C3CCC(O)C3(C)CCC2C2(C)CCCC=C12 |r,t:23|
Show InChI InChI=1S/C22H36O/c1-4-7-15-14-16-18-9-10-20(23)22(18,3)13-11-19(16)21(2)12-6-5-8-17(15)21/h8,15-16,18-20,23H,4-7,9-14H2,1-3H3/t15-,16?,18?,19?,20?,21?,22?/m0/s1
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 2.90E+3n/a 1.40E+4n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9959
PNG
((8S)-2,15-dimethyl-8-octyltetracyclo[8.7.0.0^{2,7}...)
Show SMILES CCCCCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12 |r,t:28|
Show InChI InChI=1S/C27H44O/c1-4-5-6-7-8-9-12-20-19-21-23-14-15-25(28)27(23,3)18-16-24(21)26(2)17-11-10-13-22(20)26/h13,20-21,23-24H,4-12,14-19H2,1-3H3/t20-,21?,23?,24?,26?,27?/m0/s1
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 4.10E+3 -32.0>5.00E+4n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9978
PNG
((8R)-2,15-dimethyl-8-propyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCC[C@@H]1CC2C3CCC(O)C3(C)CCC2C2(C)CCCC=C12 |r,t:23|
Show InChI InChI=1S/C22H36O/c1-4-7-15-14-16-18-9-10-20(23)22(18,3)13-11-19(16)21(2)12-6-5-8-17(15)21/h8,15-16,18-20,23H,4-7,9-14H2,1-3H3/t15-,16?,18?,19?,20?,21?,22?/m1/s1
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 5.50E+3n/a 4.30E+4n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9974
PNG
((8S)-2,15-dimethyl-8-pentyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCCCC[C@H]1CC2C3CCC(O)C3(C)CCC2C2(C)CCCC=C12 |r,t:25|
Show InChI InChI=1S/C24H40O/c1-4-5-6-9-17-16-18-20-11-12-22(25)24(20,3)15-13-21(18)23(2)14-8-7-10-19(17)23/h10,17-18,20-22,25H,4-9,11-16H2,1-3H3/t17-,18?,20?,21?,22?,23?,24?/m0/s1
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 4.40E+4n/a>5.00E+4n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9979
PNG
((8R)-2,15-dimethyl-8-pentyltetracyclo[8.7.0.0^{2,7...)
Show SMILES CCCCC[C@@H]1CC2C3CCC(O)C3(C)CCC2C2(C)CCCC=C12 |r,t:25|
Show InChI InChI=1S/C24H40O/c1-4-5-6-9-17-16-18-20-11-12-22(25)24(20,3)15-13-21(18)23(2)14-8-7-10-19(17)23/h10,17-18,20-22,25H,4-9,11-16H2,1-3H3/t17-,18?,20?,21?,22?,23?,24?/m1/s1
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 1.00E+5n/a>5.00E+4n/an/an/an/an/an/a



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...

J Med Chem 39: 2245-52 (1996)


Article DOI: 10.1021/jm960047o
BindingDB Entry DOI: 10.7270/Q2X34VPV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM411421
PNG
(US10385052, Example 2)
Show SMILES FC(F)(F)CCOCC1CCC(CC1)[C@H]1C2C(C=Nc3[nH]ccc23)C(=O)NC1=O |r,wU:14.14,c:18,(6.58,2.18,;7.92,2.95,;9.25,2.18,;7.92,1.41,;7.92,4.49,;6.58,5.26,;5.25,4.49,;4,5.39,;2.67,4.62,;2.67,3.08,;1.33,2.31,;0,3.08,;0,4.62,;1.33,5.39,;-1.33,2.31,;-1.33,.77,;-2.67,0,;-2.67,-1.54,;-1.33,-2.31,;0,-1.54,;1.46,-2.02,;2.37,-.77,;1.47,.48,;0,0,;-4,.77,;-5.33,0,;-4,2.31,;-2.67,3.08,;-2.67,4.62,)|
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n/an/a 0.350n/an/an/an/an/an/a



Nissan Chemical Corporation

US Patent


Assay Description
The JAK inhibitory activities of compounds of the present invention were measured.The enzymes (JAK1, JAK2, JAK3 and Tyk2) were purchased from Carna B...

US Patent US10385052 (2019)


BindingDB Entry DOI: 10.7270/Q2154KC4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM254982
PNG
(US9475813, 38)
Show SMILES CN1CN([C@H]2CC[C@H](CN3CCCS3(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O |r,wU:4.3,wD:7.7,(-6.53,1.02,;-5.19,.25,;-3.86,1.02,;-2.53,.25,;-1.19,1.02,;-1.19,2.56,;.14,3.33,;1.47,2.56,;2.81,3.33,;4.14,2.56,;4.16,1.02,;5.62,.54,;6.53,1.79,;5.62,3.04,;6.39,4.37,;4.85,4.37,;1.47,1.02,;.14,.25,;-2.53,-1.29,;-3.86,-2.06,;-3.86,-3.6,;-2.53,-4.37,;-1.19,-3.6,;.27,-4.08,;1.18,-2.83,;.27,-1.58,;-1.19,-2.06,;-5.19,-1.29,;-6.53,-2.06,)|
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n/an/a 0.380n/an/an/an/an/an/a



Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM411423
PNG
(US10385052, Example 4)
Show SMILES Cc1cnn(CC2CCC(CC2)N2C=CC(=O)C3C=Nc4[nH]ccc4C23)c1 |c:14,19,(9.12,3.4,;7.62,3.72,;6.71,2.47,;5.25,2.95,;5.25,4.49,;4,5.39,;2.67,4.62,;2.67,3.08,;1.33,2.31,;0,3.08,;0,4.62,;1.33,5.39,;-1.33,2.31,;-2.67,3.08,;-4,2.31,;-4,.77,;-5.33,0,;-2.67,0,;-2.67,-1.54,;-1.33,-2.31,;0,-1.54,;1.46,-2.02,;2.37,-.77,;1.47,.48,;0,0,;-1.33,.77,;6.71,4.96,)|
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n/an/a 0.410n/an/an/an/an/an/a



Nissan Chemical Corporation

US Patent


Assay Description
The JAK inhibitory activities of compounds of the present invention were measured.The enzymes (JAK1, JAK2, JAK3 and Tyk2) were purchased from Carna B...

US Patent US10385052 (2019)


BindingDB Entry DOI: 10.7270/Q2154KC4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM254980
PNG
(US9475813, 36)
Show SMILES CN1CN([C@H]2CC[C@H](CNS(=O)(=O)CC(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O |r,wU:4.3,wD:7.7,(-8,.87,;-6.67,.1,;-5.33,.87,;-4,.1,;-2.67,.87,;-2.67,2.41,;-1.33,3.18,;,2.41,;1.33,3.18,;2.67,2.41,;4,3.18,;4.77,4.52,;3.23,4.52,;2.63,3.88,;2.55,5.42,;2.47,6.96,;4.09,5.5,;1.01,5.34,;,.87,;-1.33,.1,;-4,-1.44,;-5.33,-2.21,;-5.33,-3.75,;-4,-4.52,;-2.67,-3.75,;-1.2,-4.22,;-.3,-2.98,;-1.2,-1.73,;-2.67,-2.21,;-6.67,-1.44,;-8,-2.21,)|
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n/an/a 0.420n/an/an/an/an/an/a



Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM411424
PNG
(US10385052, Example 5)
Show SMILES FC(F)(F)COCC1CCC(CC1)N1C=CC(=O)C2C=Nc3[nH]ccc3C12 |c:15,20,(5.89,7.5,;7.03,6.47,;8.5,6.94,;8.18,5.44,;6.71,4.96,;5.25,4.49,;4,5.39,;2.67,4.62,;2.67,3.08,;1.33,2.31,;0,3.08,;0,4.62,;1.33,5.39,;-1.33,2.31,;-2.67,3.08,;-4,2.31,;-4,.77,;-5.33,0,;-2.67,0,;-2.67,-1.54,;-1.33,-2.31,;0,-1.54,;1.46,-2.02,;2.37,-.77,;1.47,.48,;0,0,;-1.33,.77,)|
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n/an/a 0.590n/an/an/an/an/an/a



Nissan Chemical Corporation

US Patent


Assay Description
The JAK inhibitory activities of compounds of the present invention were measured.The enzymes (JAK1, JAK2, JAK3 and Tyk2) were purchased from Carna B...

US Patent US10385052 (2019)


BindingDB Entry DOI: 10.7270/Q2154KC4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM254982
PNG
(US9475813, 38)
Show SMILES CN1CN([C@H]2CC[C@H](CN3CCCS3(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O |r,wU:4.3,wD:7.7,(-6.53,1.02,;-5.19,.25,;-3.86,1.02,;-2.53,.25,;-1.19,1.02,;-1.19,2.56,;.14,3.33,;1.47,2.56,;2.81,3.33,;4.14,2.56,;4.16,1.02,;5.62,.54,;6.53,1.79,;5.62,3.04,;6.39,4.37,;4.85,4.37,;1.47,1.02,;.14,.25,;-2.53,-1.29,;-3.86,-2.06,;-3.86,-3.6,;-2.53,-4.37,;-1.19,-3.6,;.27,-4.08,;1.18,-2.83,;.27,-1.58,;-1.19,-2.06,;-5.19,-1.29,;-6.53,-2.06,)|
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n/an/a 0.620n/an/an/an/an/an/a



Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM254981
PNG
(US9475813, 37)
Show SMILES CN1CN([C@H]2CC[C@H](CNS(C)(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O |r,wU:4.3,wD:7.7,(-6.67,.87,;-5.33,.1,;-4,.87,;-2.67,.1,;-1.33,.87,;-1.33,2.41,;,3.18,;1.33,2.41,;2.67,3.18,;4,2.41,;5.33,3.18,;6.67,2.41,;6.1,4.52,;4.56,4.52,;1.33,.87,;,.1,;-2.67,-1.44,;-4,-2.21,;-4,-3.75,;-2.67,-4.52,;-1.33,-3.75,;.13,-4.22,;1.04,-2.98,;.13,-1.73,;-1.33,-2.21,;-5.33,-1.44,;-6.67,-2.21,)|
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n/an/a 0.650n/an/an/an/an/an/a



Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM411425
PNG
(US10385052, Example 6)
Show SMILES FC(F)(F)CCOCC1CCC(CC1)N1C=CC(=O)C2C=Nc3[nH]ccc3C12 |c:16,21,(8.82,8.45,;8.5,6.94,;9.64,5.91,;8.18,5.44,;7.03,6.47,;6.71,4.96,;5.25,4.49,;4,5.39,;2.67,4.62,;2.67,3.08,;1.33,2.31,;0,3.08,;0,4.62,;1.33,5.39,;-1.33,2.31,;-2.67,3.08,;-4,2.31,;-4,.77,;-5.33,0,;-2.67,0,;-2.67,-1.54,;-1.33,-2.31,;0,-1.54,;1.46,-2.02,;2.37,-.77,;1.47,.48,;0,0,;-1.33,.77,)|
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n/an/a 0.680n/an/an/an/an/an/a



Nissan Chemical Corporation

US Patent


Assay Description
The JAK inhibitory activities of compounds of the present invention were measured.The enzymes (JAK1, JAK2, JAK3 and Tyk2) were purchased from Carna B...

US Patent US10385052 (2019)


BindingDB Entry DOI: 10.7270/Q2154KC4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM411426
PNG
(US10385052, Example 7)
Show SMILES FC(F)(F)[C@H](CC#N)OCC1CCC(CC1)N1C=CC(=O)C2C=Nc3[nH]ccc3C12 |r,wU:4.7,c:18,23,(7.54,2.43,;7.86,3.93,;9.32,4.41,;9,2.9,;6.71,4.96,;7.03,6.47,;8.5,6.94,;8.82,8.45,;5.25,4.49,;4,5.39,;2.67,4.62,;2.67,3.08,;1.33,2.31,;0,3.08,;0,4.62,;1.33,5.39,;-1.33,2.31,;-2.67,3.08,;-4,2.31,;-4,.77,;-5.33,0,;-2.67,0,;-2.67,-1.54,;-1.33,-2.31,;0,-1.54,;1.46,-2.02,;2.37,-.77,;1.47,.48,;0,0,;-1.33,.77,)|
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n/an/a 0.740n/an/an/an/an/an/a



Nissan Chemical Corporation

US Patent


Assay Description
The JAK inhibitory activities of compounds of the present invention were measured.The enzymes (JAK1, JAK2, JAK3 and Tyk2) were purchased from Carna B...

US Patent US10385052 (2019)


BindingDB Entry DOI: 10.7270/Q2154KC4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM255032
PNG
(US9475813, 53)
Show SMILES CN1CN([C@H]2CC[C@H](COCCC#N)CC2)c2c(cnc3[nH]ccc23)C1=O |r,wU:4.3,wD:7.7,(,-12.32,;,-10.78,;1.33,-10.01,;1.33,-8.47,;2.67,-7.7,;2.67,-6.16,;4,-5.39,;5.33,-6.16,;6.67,-5.39,;8,-6.16,;9.34,-5.39,;10.67,-6.16,;12,-5.39,;13.34,-4.62,;5.33,-7.7,;4,-8.47,;,-7.7,;-1.33,-8.47,;-2.67,-7.7,;-2.67,-6.16,;-1.33,-5.39,;-1.01,-3.88,;.52,-3.72,;1.14,-5.13,;,-6.16,;-1.33,-10.01,;-2.67,-10.78,)|
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n/an/a 0.850n/an/an/an/an/an/a



Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM254979
PNG
(US9475813, 2)
Show SMILES FC(F)(Br)CNC[C@H]1CC[C@@H](CC1)N1CNC(=O)c2cnc3[nH]ccc3c12 |r,wU:10.13,wD:7.6,(7.34,3.85,;6,3.08,;6,1.54,;7.34,2.31,;4.67,3.85,;3.33,3.08,;2,3.85,;.67,3.08,;-.67,3.85,;-2,3.08,;-2,1.54,;-.67,.77,;.67,1.54,;-3.33,.77,;-4.67,1.54,;-6,.77,;-6,-.77,;-7.34,-1.54,;-4.67,-1.54,;-4.67,-3.08,;-3.33,-3.85,;-2,-3.08,;-.54,-3.56,;.37,-2.31,;-.54,-1.06,;-2,-1.54,;-3.33,-.77,)|
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Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM255001
PNG
(US9475813, 6)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)N1CN(CC(F)(F)F)C(=O)c2cnc3[nH]ccc3c12 |r,wU:9.12,wD:6.5,(-.03,-6.08,;-1.39,-5.35,;-2.11,-6.7,;-2.74,-4.62,;-.66,-3.99,;.88,-3.94,;1.61,-2.59,;3.15,-2.54,;3.88,-1.18,;3.07,.13,;1.53,.08,;.8,-1.28,;3.79,1.49,;5.33,1.53,;6.06,2.89,;7.6,2.94,;8.33,4.3,;9.06,5.65,;6.97,5.02,;9.69,3.57,;5.25,4.2,;5.98,5.56,;3.71,4.15,;2.9,5.46,;1.36,5.41,;.63,4.06,;-.86,3.69,;-.98,2.15,;.45,1.57,;1.44,2.75,;2.98,2.79,)|
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Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM254995
PNG
(US9475813, 51)
Show SMILES CN(C[C@H]1CC[C@@H](CC1)N1CN(CC#N)C(=O)c2cnc3[nH]ccc3c12)CC(F)(F)F |r,wU:6.9,wD:3.2,(4.67,1.26,;4.67,2.8,;3.33,3.57,;2,2.8,;.67,3.57,;-.67,2.8,;-.67,1.26,;.67,.49,;2,1.26,;-2,.49,;-3.33,1.26,;-4.67,.49,;-6,1.26,;-7.34,.49,;-8.67,-.28,;-4.67,-1.05,;-6,-1.82,;-3.33,-1.82,;-3.33,-3.36,;-2,-4.13,;-.67,-3.36,;.8,-3.84,;1.7,-2.59,;.8,-1.35,;-.67,-1.82,;-2,-1.05,;6,3.57,;7.34,2.8,;8.67,2.03,;8.11,4.13,;6.57,1.46,)|
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Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM411420
PNG
(US10385052, Example 1)
Show SMILES FC(F)(F)[C@@H](CC#N)NCC1CCC(CC1)[C@H]1C2C(C=Nc3[nH]ccc23)C(=O)NC1=O |r,wU:16.16,4.7,c:20,(5.25,7.57,;6.58,6.8,;7.92,7.57,;7.92,6.03,;6.58,5.26,;7.92,4.49,;7.92,2.95,;6.58,2.18,;5.25,4.49,;4,5.39,;2.67,4.62,;2.67,3.08,;1.33,2.31,;0,3.08,;0,4.62,;1.33,5.39,;-1.33,2.31,;-1.33,.77,;-2.67,0,;-2.67,-1.54,;-1.33,-2.31,;0,-1.54,;1.46,-2.02,;2.37,-.77,;1.47,.48,;0,0,;-4,.77,;-5.33,0,;-4,2.31,;-2.67,3.08,;-2.67,4.62,)|
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Nissan Chemical Corporation

US Patent


Assay Description
The JAK inhibitory activities of compounds of the present invention were measured.The enzymes (JAK1, JAK2, JAK3 and Tyk2) were purchased from Carna B...

US Patent US10385052 (2019)


BindingDB Entry DOI: 10.7270/Q2154KC4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM255010
PNG
(US9475813, 15)
Show SMILES FC(F)(F)C1(CC1)NC[C@H]1CC[C@@H](CC1)N1CNC(=O)c2cnc3[nH]ccc3c12 |r,wU:12.16,wD:9.9,(-1.96,-5.65,;-.5,-6.13,;-.98,-7.59,;-.02,-4.66,;.97,-6.61,;2.18,-7.56,;.75,-8.13,;1.69,-5.25,;.88,-3.94,;1.61,-2.59,;3.15,-2.54,;3.88,-1.18,;3.07,.13,;1.53,.08,;.8,-1.28,;3.79,1.49,;5.33,1.53,;6.06,2.89,;5.25,4.2,;5.98,5.56,;3.71,4.15,;2.9,5.46,;1.36,5.41,;.63,4.06,;-.86,3.69,;-.98,2.15,;.45,1.57,;1.44,2.75,;2.98,2.79,)|
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Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM254996
PNG
(US9475813, 66)
Show SMILES CN(C[C@H]1CC[C@@H](CC1)N1CNC(=O)c2cnc3[nH]ccc3c12)CC(F)(F)F |r,wU:6.9,wD:3.2,(3.33,1.26,;3.33,2.8,;2,3.57,;.67,2.8,;-.67,3.57,;-2,2.8,;-2,1.26,;-.67,.49,;.67,1.26,;-3.33,.49,;-4.67,1.26,;-6,.49,;-6,-1.05,;-7.34,-1.82,;-4.67,-1.82,;-4.67,-3.36,;-3.33,-4.13,;-2,-3.36,;-.54,-3.84,;.37,-2.59,;-.54,-1.35,;-2,-1.82,;-3.33,-1.05,;4.67,3.57,;4.67,5.11,;4.67,6.65,;6.21,5.11,;3.13,5.11,)|
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Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM254988
PNG
(US9475813, 44)
Show SMILES O=C1N(CN([C@H]2CC[C@H](CN3CCCS3(=O)=O)CC2)c2c1cnc1[nH]ccc21)C1CC1 |r,wU:5.4,wD:8.8,(-5.76,-2.06,;-4.42,-1.29,;-4.42,.25,;-3.09,1.02,;-1.76,.25,;-.42,1.02,;-.42,2.56,;.91,3.33,;2.24,2.56,;3.58,3.33,;4.91,2.56,;4.93,1.02,;6.39,.54,;7.3,1.79,;6.39,3.04,;7.16,4.37,;5.62,4.37,;2.24,1.02,;.91,.25,;-1.76,-1.29,;-3.09,-2.06,;-3.09,-3.6,;-1.76,-4.37,;-.42,-3.6,;1.04,-4.08,;1.95,-2.83,;1.04,-1.58,;-.42,-2.06,;-5.76,1.02,;-6.53,2.35,;-7.3,1.02,)|
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Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM255002
PNG
(US9475813, 7)
Show SMILES FC(F)(F)CN1CN([C@H]2CC[C@H](CNS(=O)(=O)C3CC3)CC2)c2c(cnc3[nH]ccc23)C1=O |r,wU:8.7,wD:11.11,(9.06,5.65,;8.33,4.3,;6.97,5.02,;9.69,3.57,;7.6,2.94,;6.06,2.89,;5.33,1.53,;3.79,1.49,;3.07,.13,;3.88,-1.18,;3.15,-2.54,;1.61,-2.59,;.88,-3.94,;1.69,-5.25,;.97,-6.61,;-.39,-5.88,;2.32,-7.34,;.24,-7.97,;.29,-9.5,;-1.07,-8.78,;.8,-1.28,;1.53,.08,;2.98,2.79,;3.71,4.15,;2.9,5.46,;1.36,5.41,;.63,4.06,;-.86,3.69,;-.98,2.15,;.45,1.57,;1.44,2.75,;5.25,4.2,;5.98,5.56,)|
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Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM254984
PNG
(US9475813, 40)
Show SMILES CN(C[C@H]1CC[C@@H](CC1)N1CN(C)C(=O)c2cnc3[nH]ccc3c12)CC(F)(F)F |r,wU:6.9,wD:3.2,(3.33,1.26,;3.33,2.8,;2,3.57,;.67,2.8,;-.67,3.57,;-2,2.8,;-2,1.26,;-.67,.49,;.67,1.26,;-3.33,.49,;-4.67,1.26,;-6,.49,;-7.34,1.26,;-6,-1.05,;-7.34,-1.82,;-4.67,-1.82,;-4.67,-3.36,;-3.33,-4.13,;-2,-3.36,;-.54,-3.84,;.37,-2.59,;-.54,-1.35,;-2,-1.82,;-3.33,-1.05,;4.67,3.57,;4.67,5.11,;4.67,6.65,;6.21,5.11,;3.13,5.11,)|
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Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM411421
PNG
(US10385052, Example 2)
Show SMILES FC(F)(F)CCOCC1CCC(CC1)[C@H]1C2C(C=Nc3[nH]ccc23)C(=O)NC1=O |r,wU:14.14,c:18,(6.58,2.18,;7.92,2.95,;9.25,2.18,;7.92,1.41,;7.92,4.49,;6.58,5.26,;5.25,4.49,;4,5.39,;2.67,4.62,;2.67,3.08,;1.33,2.31,;0,3.08,;0,4.62,;1.33,5.39,;-1.33,2.31,;-1.33,.77,;-2.67,0,;-2.67,-1.54,;-1.33,-2.31,;0,-1.54,;1.46,-2.02,;2.37,-.77,;1.47,.48,;0,0,;-4,.77,;-5.33,0,;-4,2.31,;-2.67,3.08,;-2.67,4.62,)|
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Nissan Chemical Corporation

US Patent


Assay Description
The JAK inhibitory activities of compounds of the present invention were measured.The enzymes (JAK1, JAK2, JAK3 and Tyk2) were purchased from Carna B...

US Patent US10385052 (2019)


BindingDB Entry DOI: 10.7270/Q2154KC4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM411425
PNG
(US10385052, Example 6)
Show SMILES FC(F)(F)CCOCC1CCC(CC1)N1C=CC(=O)C2C=Nc3[nH]ccc3C12 |c:16,21,(8.82,8.45,;8.5,6.94,;9.64,5.91,;8.18,5.44,;7.03,6.47,;6.71,4.96,;5.25,4.49,;4,5.39,;2.67,4.62,;2.67,3.08,;1.33,2.31,;0,3.08,;0,4.62,;1.33,5.39,;-1.33,2.31,;-2.67,3.08,;-4,2.31,;-4,.77,;-5.33,0,;-2.67,0,;-2.67,-1.54,;-1.33,-2.31,;0,-1.54,;1.46,-2.02,;2.37,-.77,;1.47,.48,;0,0,;-1.33,.77,)|
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Nissan Chemical Corporation

US Patent


Assay Description
The JAK inhibitory activities of compounds of the present invention were measured.The enzymes (JAK1, JAK2, JAK3 and Tyk2) were purchased from Carna B...

US Patent US10385052 (2019)


BindingDB Entry DOI: 10.7270/Q2154KC4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM255034
PNG
(US9475813, 55)
Show SMILES CN1CN([C@H]2CC[C@H](CNC3(CC3)C(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O |r,wU:4.3,wD:7.7,(11.19,.67,;9.65,.72,;8.92,2.08,;7.38,2.13,;6.66,3.48,;5.12,3.53,;4.39,4.89,;5.2,6.2,;4.47,7.56,;5.28,8.86,;4.56,10.22,;4.34,11.75,;5.77,11.17,;3.09,9.74,;1.63,9.26,;2.61,11.2,;3.57,8.28,;6.74,6.15,;7.47,4.79,;6.57,.82,;7.3,-.54,;6.49,-1.85,;4.95,-1.8,;4.22,-.44,;2.73,-.08,;2.61,1.46,;4.04,2.04,;5.03,.87,;8.84,-.59,;9.57,-1.94,)|
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Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM411422
PNG
(US10385052, Example 3)
Show SMILES FC(F)(F)[C@@H](CC#N)NCC1CCC(CC1)N1C=CC(=O)C2C=Nc3[nH]ccc3C12 |r,wU:4.7,c:18,23,(5.25,7.57,;6.58,6.8,;7.92,7.57,;7.92,6.03,;6.58,5.26,;7.92,4.49,;7.92,2.95,;6.58,2.18,;5.25,4.49,;4,5.39,;2.67,4.62,;2.67,3.08,;1.33,2.31,;0,3.08,;0,4.62,;1.33,5.39,;-1.33,2.31,;-2.67,3.08,;-4,2.31,;-4,.77,;-5.33,0,;-2.67,0,;-2.67,-1.54,;-1.33,-2.31,;0,-1.54,;1.46,-2.02,;2.37,-.77,;1.47,.48,;0,0,;-1.33,.77,)|
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.70n/an/an/an/an/an/a



Nissan Chemical Corporation

US Patent


Assay Description
The JAK inhibitory activities of compounds of the present invention were measured.The enzymes (JAK1, JAK2, JAK3 and Tyk2) were purchased from Carna B...

US Patent US10385052 (2019)


BindingDB Entry DOI: 10.7270/Q2154KC4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM254987
PNG
(US9475813, 43)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)N1CN(C2CC2)C(=O)c2cnc3[nH]ccc3c12 |r,wU:9.12,wD:6.5,(7.44,2.41,;6.1,3.18,;6.87,4.52,;5.33,4.52,;4.77,2.41,;3.44,3.18,;2.1,2.41,;.77,3.18,;-.56,2.41,;-.56,.87,;.77,.1,;2.1,.87,;-1.9,.1,;-3.23,.87,;-4.56,.1,;-5.9,.87,;-6.67,2.21,;-7.44,.87,;-4.56,-1.44,;-5.9,-2.21,;-3.23,-2.21,;-3.23,-3.75,;-1.9,-4.52,;-.56,-3.75,;.9,-4.22,;1.81,-2.98,;.9,-1.73,;-.56,-2.21,;-1.9,-1.44,)|
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US Patent
n/an/a 1.80n/an/an/an/an/an/a



Nissan Chemical Industries, Ltd.

US Patent


Assay Description
The inhibitory activity of the compounds of the present invention against JAK was measured.The respective enzymes (JAK1, JAK2, JAK3 and Tyk2) were pu...

US Patent US9475813 (2016)


BindingDB Entry DOI: 10.7270/Q2PC31BN
More data for this
Ligand-Target Pair
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