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Compile Data Set for Download or QSAR

Found 217 hits with Last Name = 'shimada' and Initial = 'k'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4227
PNG
(AHPBA 35a | Z-Asn.(2S,3S)-AHPBA-[3(R)-hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C(O)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H41N5O8/c1-31(2,3)35-28(41)25-23(37)14-15-36(25)29(42)26(39)21(16-19-10-6-4-7-11-19)33-27(40)22(17-24(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22-,23?,25-,26-/s2
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0.100 -59.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262566
PNG
((2S,3S)-3-[(1R)-6-Methoxy-1-methyl-1-trifluorometh...)
Show SMILES COc1cc2CCO[C@](C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23+/s2
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0.200n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4216
PNG
(AHPBA 24a | Z.Asn-(2S,3S)-AHPBA-[4(S)-hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H41N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21?,22-,23-,24-,26-/s2
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1 -53.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4224
PNG
(AHPBA 32a | Z.Asn.( 2S,3S).AHPBA. [ 4( S)-morpholi...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)N1CCOCC1
Show InChI InChI=1/C35H48N6O8/c1-35(2,3)39-32(45)28-19-25(40-14-16-48-17-15-40)21-41(28)33(46)30(43)26(18-23-10-6-4-7-11-23)37-31(44)27(20-29(36)42)38-34(47)49-22-24-12-8-5-9-13-24/h4-13,25-28,30,43H,14-22H2,1-3H3,(H2,36,42)(H,37,44)(H,38,47)(H,39,45)/t25?,26-,27-,28-,30-/s2
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1 -53.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4236
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES COc1cccc2cc(oc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1/C33H40ClN5O8/c1-33(2,3)38-30(43)23-15-20(34)17-39(23)32(45)27(41)21(13-18-9-6-5-7-10-18)36-29(42)22(16-26(35)40)37-31(44)25-14-19-11-8-12-24(46-4)28(19)47-25/h5-12,14,20-23,27,41H,13,15-17H2,1-4H3,(H2,35,40)(H,36,42)(H,37,44)(H,38,43)/t20-,21-,22-,23-,27-/s2
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4.5 -49.6n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4230
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1
Show InChI InChI=1/C32H38ClN7O6/c1-32(2,3)39-30(45)25-14-19(33)17-40(25)31(46)27(42)22(13-18-9-5-4-6-10-18)37-28(43)23(15-26(34)41)38-29(44)24-16-35-20-11-7-8-12-21(20)36-24/h4-12,16,19,22-23,25,27,42H,13-15,17H2,1-3H3,(H2,34,41)(H,37,43)(H,38,44)(H,39,45)/t19-,22-,23-,25-,27-/s2
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4.70 -49.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4218
PNG
(AHPBA 26a | Z.Asn-(2S,3S).AHPBA.[4(S).chloro]Pro t...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H40ClN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21?,22-,23-,24-,26-/s2
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8 -48.1n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4231
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1/C32H38ClFN6O6/c1-32(2,3)39-30(45)25-14-19(33)16-40(25)31(46)27(42)22(11-17-7-5-4-6-8-17)37-29(44)24(15-26(35)41)38-28(43)23-13-18-12-20(34)9-10-21(18)36-23/h4-10,12-13,19,22,24-25,27,36,42H,11,14-16H2,1-3H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,45)/t19-,22-,24-,25-,27-/s2
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12.5 -46.9n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4225
PNG
(AHPBA 33a | Z-Asn.(2S,3S)-AHPBA.(4.oxo)Pro tert-bu...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(=O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H39N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,22-24,26,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t22-,23-,24-,26-/s2
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12.5 -46.9n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4229
PNG
(AHPBA 37a | Z-Asn.(2S,3S)-AHPBA.[3(S)-chloro]Pro t...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1[C@@H](Cl)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H40ClN5O7/c1-31(2,3)36-28(41)25-21(32)14-15-37(25)29(42)26(39)22(16-19-10-6-4-7-11-19)34-27(40)23(17-24(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21-,22-,23-,25-,26-/s2
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14.5 -46.5n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4234
PNG
((1-Methylindazole-3-carbonyl)-Asn-(2S,3S)-AHPBA-[4...)
Show SMILES Cn1nc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c2ccccc12
Show InChI InChI=1/C32H40ClN7O6/c1-32(2,3)37-29(44)24-15-19(33)17-40(24)31(46)27(42)21(14-18-10-6-5-7-11-18)35-28(43)22(16-25(34)41)36-30(45)26-20-12-8-9-13-23(20)39(4)38-26/h5-13,19,21-22,24,27,42H,14-17H2,1-4H3,(H2,34,41)(H,35,43)(H,36,45)(H,37,44)/t19-,21-,22-,24-,27-/s2
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16 -46.3n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4221
PNG
(AHPBA 29a | Z-Asn-(2S,3S)-AHPBA- [4(S)-fluoro] Pro...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H40FN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21?,22-,23-,24-,26-/s2
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18 -46.0n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4233
PNG
((1-Methylindole- 3 -carbonyl)- Asn - (2S,3S)-AHPBA...)
Show SMILES Cn1cc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c2ccccc12
Show InChI InChI=1/C33H41ClN6O6/c1-33(2,3)38-31(45)26-15-20(34)17-40(26)32(46)28(42)23(14-19-10-6-5-7-11-19)36-30(44)24(16-27(35)41)37-29(43)22-18-39(4)25-13-9-8-12-21(22)25/h5-13,18,20,23-24,26,28,42H,14-17H2,1-4H3,(H2,35,41)(H,36,44)(H,37,43)(H,38,45)/t20-,23-,24-,26-,28-/s2
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20 -45.7n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262395
PNG
(CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...)
Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/s2
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20n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50067935
PNG
((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/s2
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20n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4232
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1/C33H41ClN6O7/c1-33(2,3)39-31(45)26-15-20(34)17-40(26)32(46)28(42)23(12-18-8-6-5-7-9-18)37-30(44)25(16-27(35)41)38-29(43)24-14-19-13-21(47-4)10-11-22(19)36-24/h5-11,13-14,20,23,25-26,28,36,42H,12,15-17H2,1-4H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,45)/t20-,23-,25-,26-,28-/s2
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21.5 -45.5n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4220
PNG
(AHPBA 28a | Z-Asn-(2S,3S)-AHPBA.[4(S)-bromo]Pro te...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(Br)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H40BrN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21?,22-,23-,24-,26-/s2
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22.5 -45.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4235
PNG
((2S)-2-(1,2-benzoxazol-3-ylformamido)-N-[(2S,3S)-4...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1noc2ccccc12
Show InChI InChI=1/C31H37ClN6O7/c1-31(2,3)36-28(42)22-14-18(32)16-38(22)30(44)26(40)20(13-17-9-5-4-6-10-17)34-27(41)21(15-24(33)39)35-29(43)25-19-11-7-8-12-23(19)45-37-25/h4-12,18,20-22,26,40H,13-16H2,1-3H3,(H2,33,39)(H,34,41)(H,35,43)(H,36,42)/t18-,20-,21-,22-,26-/s2
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28 -44.8n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4228
PNG
(AHPBA 36a | Z.Asn-(2S,3S).AHPBA.[3(S)-hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1[C@@H](O)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H41N5O8/c1-31(2,3)35-28(41)25-23(37)14-15-36(25)29(42)26(39)21(16-19-10-6-4-7-11-19)33-27(40)22(17-24(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22-,23-,25-,26-/s2
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32 -44.5n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4222
PNG
(AHPBA 30a | Z.Asn-(2S,3S)-AHPBA.(4,4-difluoro)Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H39F2N5O7/c1-30(2,3)37-27(42)23-16-31(32,33)18-38(23)28(43)25(40)21(14-19-10-6-4-7-11-19)35-26(41)22(15-24(34)39)36-29(44)45-17-20-12-8-5-9-13-20/h4-13,21-23,25,40H,14-18H2,1-3H3,(H2,34,39)(H,35,41)(H,36,44)(H,37,42)/t21-,22-,23-,25-/s2
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35 -44.3n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4217
PNG
(AHPBA 25a | Z.Asn.(2S,3S).AHPBA-[4(R).hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H41N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22+,23+,24+,26+/s2
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56 -43.1n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4215
PNG
(AHPBA 1a | benzyl N-[(1S)-1-{[(2S,3S)-4-[(2S)-2-(t...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H41N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,26,38H,10,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)/t22-,23-,24-,26-/s2
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57.5 -43.0n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262280
PNG
(CHEMBL513351 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)C(F)(F)F
Show InChI InChI=1/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/s2
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70n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4219
PNG
(AHPBA 27a | Z-Asn-( 2S,3S).AHPBA. [ 4(R ).chloro ]...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1/C31H40ClN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21-,22+,23+,24+,26+/s2
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90 -41.8n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4226
PNG
(AHPBA 34a | Z-Asn-(2S,3S)-AHPBA.(4,4-dimethoxy)Pro...)
Show SMILES COC1(C[C@H](N(C1)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C)OC
Show InChI InChI=1/C33H45N5O9/c1-32(2,3)37-29(42)25-18-33(45-4,46-5)20-38(25)30(43)27(40)23(16-21-12-8-6-9-13-21)35-28(41)24(17-26(34)39)36-31(44)47-19-22-14-10-7-11-15-22/h6-15,23-25,27,40H,16-20H2,1-5H3,(H2,34,39)(H,35,41)(H,36,44)(H,37,42)/t23-,24-,25-,27-/s2
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92 -41.8n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262510
PNG
(CHEMBL477365 | R/S-(2S,3S)-3-[((6-Methoxy-1-methyl...)
Show SMILES COc1cc2CCCC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/s2
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120n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4223
PNG
(AHPBA 31a | Z.Asn-(2S,3S)-AHPBA-[ 4(S)-phenylthio]...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)Sc1ccccc1
Show InChI InChI=1/C37H45N5O7S/c1-37(2,3)41-34(46)30-20-27(50-26-17-11-6-12-18-26)22-42(30)35(47)32(44)28(19-24-13-7-4-8-14-24)39-33(45)29(21-31(38)43)40-36(48)49-23-25-15-9-5-10-16-25/h4-18,27-30,32,44H,19-23H2,1-3H3,(H2,38,43)(H,39,45)(H,40,48)(H,41,46)/t27?,28-,29-,30-,32-/s2
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125 -41.0n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262567
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccc(cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)C(C)C
Show InChI InChI=1/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/s2
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420n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262279
PNG
((2S,3S)-N-((6-methoxy-3-methyl-3-(trifluoromethyl)...)
Show SMILES COc1cc2COC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C23H27F3N2O2/c1-22(23(24,25)26)18-11-16(20(29-2)12-17(18)14-30-22)13-28-19-9-6-10-27-21(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,21,27-28H,6,9-10,13-14H2,1-2H3/t19-,21-,22?/s2
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660n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/s2
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840n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262337
PNG
((2S,3S)-N-(5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C22H24F6N2O/c1-31-18-10-9-15(20(21(23,24)25)22(26,27)28)12-16(18)13-30-17-8-5-11-29-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,29-30H,5,8,11,13H2,1H3/t17-,19-/s2
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2.10E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262281
PNG
((2S,3S)-3-[2-Methoxy-5-(2,2,2-trifluoroethyl)benzy...)
Show SMILES COc1ccc(CC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1/C21H25F3N2O/c1-27-19-10-9-15(13-21(22,23)24)12-17(19)14-26-18-8-5-11-25-20(18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,20,25-26H,5,8,11,13-14H2,1H3/t18-,20-/s2
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4.25E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262279
PNG
((2S,3S)-N-((6-methoxy-3-methyl-3-(trifluoromethyl)...)
Show SMILES COc1cc2COC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C23H27F3N2O2/c1-22(23(24,25)26)18-11-16(20(29-2)12-17(18)14-30-22)13-28-19-9-6-10-27-21(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,21,27-28H,6,9-10,13-14H2,1-2H3/t19-,21-,22?/s2
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n/an/a 0.160n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262510
PNG
(CHEMBL477365 | R/S-(2S,3S)-3-[((6-Methoxy-1-methyl...)
Show SMILES COc1cc2CCCC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/s2
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n/an/a 0.210n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262510
PNG
(CHEMBL477365 | R/S-(2S,3S)-3-[((6-Methoxy-1-methyl...)
Show SMILES COc1cc2CCCC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/s2
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n/an/a 0.340n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50261732
PNG
((2S,3S)-N-(((S)-6-methoxy-1-methyl-1-(trifluoromet...)
Show SMILES COc1cc2CCO[C@@](C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23-/s2
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n/an/a 0.340n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067935
PNG
((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262280
PNG
(CHEMBL513351 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)C(F)(F)F
Show InChI InChI=1/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262395
PNG
(CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...)
Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262453
PNG
(CHEMBL479049 | R/S-(2S,3S)-N-((3-methoxy-8-(triflu...)
Show SMILES COc1cc2CCCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C24H29F3N2O/c1-30-22-14-17-9-5-10-20(24(25,26)27)19(17)13-18(22)15-29-21-11-6-12-28-23(21)16-7-3-2-4-8-16/h2-4,7-8,13-14,20-21,23,28-29H,5-6,9-12,15H2,1H3/t20?,21-,23-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262336
PNG
(CHEMBL468163 | R/S-(2S,3S)-N-(2-methoxy-5-(1,2,2,2...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)C(F)(F)F
Show InChI InChI=1/C21H24F4N2O/c1-28-18-10-9-15(20(22)21(23,24)25)12-16(18)13-27-17-8-5-11-26-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,26-27H,5,8,11,13H2,1H3/t17-,19-,20?/s2
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262395
PNG
(CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...)
Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262281
PNG
((2S,3S)-3-[2-Methoxy-5-(2,2,2-trifluoroethyl)benzy...)
Show SMILES COc1ccc(CC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1/C21H25F3N2O/c1-27-19-10-9-15(13-21(22,23)24)12-17(19)14-26-18-8-5-11-25-20(18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,20,25-26H,5,8,11,13-14H2,1H3/t18-,20-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262394
PNG
(CHEMBL515935 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(OC)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O2/c1-22(30-3,23(24,25)26)18-11-12-20(29-2)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-,22?/s2
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50179532
PNG
(1-(biphenyl-3-ylamino)-cyclohexanecarboxylic acid ...)
Show SMILES CC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(CCCCC1)Nc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C30H37N3O2/c1-3-25(22-31-26-15-17-28(35-2)18-16-26)32-29(34)30(19-8-5-9-20-30)33-27-14-10-13-24(21-27)23-11-6-4-7-12-23/h4,6-7,10-18,21,25,31,33H,3,5,8-9,19-20,22H2,1-2H3,(H,32,34)/t25-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Cathepsin K


Bioorg Med Chem Lett 16: 1502-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.053
BindingDB Entry DOI: 10.7270/Q2T154FS
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50179555
PNG
((S)-2-(biphenyl-3-ylamino)-4-methyl-pentanoic acid...)
Show SMILES CC[C@@H](CNc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C29H37N3O2/c1-5-24(20-30-25-14-16-27(34-4)17-15-25)32-29(33)28(18-21(2)3)31-26-13-9-12-23(19-26)22-10-7-6-8-11-22/h6-17,19,21,24,28,30-31H,5,18,20H2,1-4H3,(H,32,33)/t24-,28-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Cathepsin K


Bioorg Med Chem Lett 16: 1502-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.053
BindingDB Entry DOI: 10.7270/Q2T154FS
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50179548
PNG
(1-(biphenyl-3-ylamino)-cyclohexanecarboxylic acid ...)
Show SMILES CCC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(CCCCC1)Nc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C31H39N3O2/c1-3-11-28(23-32-26-16-18-29(36-2)19-17-26)33-30(35)31(20-8-5-9-21-31)34-27-15-10-14-25(22-27)24-12-6-4-7-13-24/h4,6-7,10,12-19,22,28,32,34H,3,5,8-9,11,20-21,23H2,1-2H3,(H,33,35)/t28-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Cathepsin K


Bioorg Med Chem Lett 16: 1502-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.053
BindingDB Entry DOI: 10.7270/Q2T154FS
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50179543
PNG
((4-{(S)-2-[(S)-2-(biphenyl-3-ylamino)-4-methyl-pen...)
Show SMILES CC[C@@H](CNc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C30H37N3O4/c1-4-24(19-31-25-13-15-27(16-14-25)37-20-29(34)35)33-30(36)28(17-21(2)3)32-26-12-8-11-23(18-26)22-9-6-5-7-10-22/h5-16,18,21,24,28,31-32H,4,17,19-20H2,1-3H3,(H,33,36)(H,34,35)/t24-,28-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Cathepsin K


Bioorg Med Chem Lett 16: 1502-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.053
BindingDB Entry DOI: 10.7270/Q2T154FS
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50179539
PNG
(CHEMBL383551 | [4-((S)-2-{[1-(biphenyl-3-ylamino)-...)
Show SMILES CC[C@@H](CNc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)C1(CCCCC1)Nc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C35H45N3O4/c1-5-28(24-36-29-17-19-31(20-18-29)41-25-32(39)42-34(2,3)4)37-33(40)35(21-10-7-11-22-35)38-30-16-12-15-27(23-30)26-13-8-6-9-14-26/h6,8-9,12-20,23,28,36,38H,5,7,10-11,21-22,24-25H2,1-4H3,(H,37,40)/t28-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Cathepsin K


Bioorg Med Chem Lett 16: 1502-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.053
BindingDB Entry DOI: 10.7270/Q2T154FS
More data for this
Ligand-Target Pair
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