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Compile Data Set for Download or QSAR

Found 64 hits with Last Name = 'bara' and Initial = 'ta'   
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
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103948
PNG
(US8569521, 144)
Show SMILES CCS(=O)(=O)NC[C@@H]1CCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H24ClF2NO5S2/c1-2-32(27,28)26-12-14-4-3-11-22(33(29,30)16-7-5-15(23)6-8-16)17(14)13-31-21-19(25)10-9-18(24)20(21)22/h5-10,14,17,26H,2-4,11-13H2,1H3/t14-,17-,22-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103951
PNG
(US8569521, 202)
Show SMILES CC(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClF2O5S/c1-13(26)2-9-19-16-12-30-21-18(25)8-7-17(24)20(21)22(16,10-11-29-19)31(27,28)15-5-3-14(23)4-6-15/h3-8,16,19H,2,9-12H2,1H3/t16-,19-,22-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50315283
PNG
(CHEMBL1090210 | N-((6aR,8R,10aS)-10a-(4-chlorophen...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C[C@@H](CC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C22H22ClF2NO5S2/c23-14-1-3-16(4-2-14)32(27,28)22-10-9-15(26-33(29,30)17-5-6-17)11-13(22)12-31-21-19(25)8-7-18(24)20(21)22/h1-4,7-8,13,15,17,26H,5-6,9-12H2/t13-,15-,22+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103950
PNG
(US8569521, 338)
Show SMILES CCS(=O)(=O)CC[C@@H]1CCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClF2O5S2/c1-2-32(27,28)13-11-15-4-3-12-23(33(29,30)17-7-5-16(24)6-8-17)18(15)14-31-22-20(26)10-9-19(25)21(22)23/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-,23-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103949
PNG
(US8569521, 141)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CNS(=O)(=O)C(F)(F)F)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19ClF5NO5S2/c22-13-3-5-14(6-4-13)34(29,30)20-9-1-2-12(10-28-35(31,32)21(25,26)27)15(20)11-33-19-17(24)8-7-16(23)18(19)20/h3-8,12,15,28H,1-2,9-11H2/t12-,15-,20-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103952
PNG
(US8569521, 208)
Show SMILES OCC(O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2O6S/c23-13-1-4-15(5-2-13)32(28,29)22-9-10-30-19(8-3-14(27)11-26)16(22)12-31-21-18(25)7-6-17(24)20(21)22/h1-2,4-7,14,16,19,26-27H,3,8-12H2/t14?,16-,19-,22-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103953
PNG
(US8569521, 442)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C[C@H](CC(=O)NCC(F)(F)F)CC[C@@]21S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H21F8NO4S/c25-17-5-6-18(26)21-20(17)22(38(35,36)16-3-1-14(2-4-16)24(30,31)32)8-7-13(9-15(22)11-37-21)10-19(34)33-12-23(27,28)29/h1-6,13,15H,7-12H2,(H,33,34)/t13-,15-,22+/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50315282
PNG
(CHEMBL1090209 | N-((6aR,8R,10aS)-10a-(4-chlorophen...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C[C@@H](CC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C20H17ClF5NO5S2/c21-12-1-3-14(4-2-12)33(28,29)19-8-7-13(27-34(30,31)20(24,25)26)9-11(19)10-32-18-16(23)6-5-15(22)17(18)19/h1-6,11,13,27H,7-10H2/t11-,13-,19+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103954
PNG
(US8569521, 292)
Show SMILES O[C@@]12COc3c(F)ccc(F)c3[C@@]1(CC[C@H](C2)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H22ClF2NO6S2/c23-13-1-3-15(4-2-13)33(28,29)22-10-9-14(26-34(30,31)16-5-6-16)11-21(22,27)12-32-20-18(25)8-7-17(24)19(20)22/h1-4,7-8,14,16,26-27H,5-6,9-12H2/t14-,21+,22-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103955
PNG
(US8569521, 180)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CNS(=O)(=O)C(F)(F)F)CCC[C@@]21S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H19F8NO5S2/c23-16-7-8-17(24)19-18(16)20(37(32,33)14-5-3-13(4-6-14)21(25,26)27)9-1-2-12(15(20)11-36-19)10-31-38(34,35)22(28,29)30/h3-8,12,15,31H,1-2,9-11H2/t12-,15-,20-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50220270
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES OCCN1CCN(CC1)C(=O)OC1(CC1)[C@H]1CCC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24(19-16-21(29)18-22(30)17-19)2-1-3-25(33)27(8-9-27)38-26(35)32-12-10-31(11-13-32)14-15-34/h4-7,16-18,24-25,34H,1-3,8-15H2/t24-,25+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223243
PNG
(((2R,6S)-1-(4-chlorophenylsulfonyl)-6-isopropylpip...)
Show SMILES CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H34ClN3O5S/c1-17(2)21-5-3-4-19(26(21)32(29,30)20-8-6-18(23)7-9-20)16-31-22(28)25-12-10-24(11-13-25)14-15-27/h6-9,17,19,21,27H,3-5,10-16H2,1-2H3/t19-,21+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205190
PNG
(CHEMBL3912780)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H](COC[C@@H]1C1(CC(=O)N2CC3CCC(C2)N3)CC1)C1CC1
Show InChI InChI=1S/C24H32ClN3O4S/c25-17-3-7-20(8-4-17)33(30,31)28-21(16-1-2-16)14-32-15-22(28)24(9-10-24)11-23(29)27-12-18-5-6-19(13-27)26-18/h3-4,7-8,16,18-19,21-22,26H,1-2,5-6,9-15H2/t18?,19?,21-,22+/m0/s1
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n/an/a<300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223244
PNG
(((2R,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopropylp...)
Show SMILES OCCN1CCN(CC1)C(=O)OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H32ClN3O5S/c23-18-6-8-20(9-7-18)32(29,30)26-19(2-1-3-21(26)17-4-5-17)16-31-22(28)25-12-10-24(11-13-25)14-15-27/h6-9,17,19,21,27H,1-5,10-16H2/t19-,21+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50220303
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylpiper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CCO)CC1
Show InChI InChI=1S/C23H34ClN3O5S/c1-2-19-4-3-5-21(27(19)33(30,31)20-8-6-18(24)7-9-20)23(10-11-23)32-22(29)26-14-12-25(13-15-26)16-17-28/h6-9,19,21,28H,2-5,10-17H2,1H3/t19-,21-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50220296
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopropy...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC1(CC1)[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H38ClN3O5S/c1-25(2,18-31)29-16-14-28(15-17-29)24(32)35-26(12-13-26)23-5-3-4-22(19-6-7-19)30(23)36(33,34)21-10-8-20(27)9-11-21/h8-11,19,22-23,31H,3-7,12-18H2,1-2H3/t22-,23+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50220298
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopropy...)
Show SMILES OCCN1CCN(CC1)C(=O)OC1(CC1)[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H34ClN3O5S/c25-19-6-8-20(9-7-19)34(31,32)28-21(18-4-5-18)2-1-3-22(28)24(10-11-24)33-23(30)27-14-12-26(13-15-27)16-17-29/h6-9,18,21-22,29H,1-5,10-17H2/t21-,22+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223248
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC1(CC1)[C@H]1CCC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C29H36ClF2N3O5S/c1-28(2,19-36)34-14-12-33(13-15-34)27(37)40-29(10-11-29)26-5-3-4-25(20-16-22(31)18-23(32)17-20)35(26)41(38,39)24-8-6-21(30)7-9-24/h6-9,16-18,25-26,36H,3-5,10-15,19H2,1-2H3/t25-,26+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205155
PNG
(CHEMBL3940770)
Show SMILES OCCN1C2CCC1CN(C2)C(=O)CC1(CC1)[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H36ClN3O5S/c27-19-3-7-22(8-4-19)36(33,34)30-23(18-1-2-18)16-35-17-24(30)26(9-10-26)13-25(32)28-14-20-5-6-21(15-28)29(20)11-12-31/h3-4,7-8,18,20-21,23-24,31H,1-2,5-6,9-17H2/t20?,21?,23-,24+/m0/s1
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n/an/a<400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223255
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-isopropylp...)
Show SMILES CC(C)[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CC1)C(C)(C)CO
Show InChI InChI=1S/C26H40ClN3O5S/c1-19(2)22-6-5-7-23(30(22)36(33,34)21-10-8-20(27)9-11-21)26(12-13-26)35-24(32)28-14-16-29(17-15-28)25(3,4)18-31/h8-11,19,22-23,31H,5-7,12-18H2,1-4H3/t22-,23+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223240
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-methylpipe...)
Show SMILES C[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CC1)C(C)(C)CO
Show InChI InChI=1S/C24H36ClN3O5S/c1-18-5-4-6-21(28(18)34(31,32)20-9-7-19(25)8-10-20)24(11-12-24)33-22(30)26-13-15-27(16-14-26)23(2,3)17-29/h7-10,18,21,29H,4-6,11-17H2,1-3H3/t18-,21-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223253
PNG
(((2R,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopropylp...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H](COC(=O)N2CCC(CC2)N2CCCCC2)CCC[C@H]1C1CC1
Show InChI InChI=1S/C26H38ClN3O4S/c27-21-9-11-24(12-10-21)35(32,33)30-23(5-4-6-25(30)20-7-8-20)19-34-26(31)29-17-13-22(14-18-29)28-15-2-1-3-16-28/h9-12,20,22-23,25H,1-8,13-19H2/t23-,25+/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223241
PNG
(((2R,6S)-1-(4-chlorophenylsulfonyl)-6-isopropylpip...)
Show SMILES CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCC(CC2)N2CCCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H40ClN3O4S/c1-20(2)25-8-6-7-23(30(25)35(32,33)24-11-9-21(27)10-12-24)19-34-26(31)29-17-13-22(14-18-29)28-15-4-3-5-16-28/h9-12,20,22-23,25H,3-8,13-19H2,1-2H3/t23-,25+/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205192
PNG
(CHEMBL3917946)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1[C@@H](COC[C@@H]1C1(CC(=O)N2CCC(CC2)N2CCCCC2)CC1)C1CC1
Show InChI InChI=1S/C28H40FN3O4S/c29-22-6-8-24(9-7-22)37(34,35)32-25(21-4-5-21)19-36-20-26(32)28(12-13-28)18-27(33)31-16-10-23(11-17-31)30-14-2-1-3-15-30/h6-9,21,23,25-26H,1-5,10-20H2/t25-,26+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223245
PNG
(2-(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopr...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)CC1(CC1)[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H40ClN3O4S/c1-26(2,19-32)30-16-14-29(15-17-30)25(33)18-27(12-13-27)24-5-3-4-23(20-6-7-20)31(24)36(34,35)22-10-8-21(28)9-11-22/h8-11,20,23-24,32H,3-7,12-19H2,1-2H3/t23-,24+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205194
PNG
(CHEMBL3976597)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)CC1(CC1)[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H38ClN3O5S/c1-25(2,18-31)29-13-11-28(12-14-29)24(32)15-26(9-10-26)23-17-35-16-22(19-3-4-19)30(23)36(33,34)21-7-5-20(27)6-8-21/h5-8,19,22-23,31H,3-4,9-18H2,1-2H3/t22-,23+/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205153
PNG
(CHEMBL3947332)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H](COC[C@@H]1C1(CC(=O)N2C3CCC2CC(C3)N2CCCCC2)CC1)C1CC1
Show InChI InChI=1S/C30H42ClN3O4S/c31-22-6-10-26(11-7-22)39(36,37)34-27(21-4-5-21)19-38-20-28(34)30(12-13-30)18-29(35)33-23-8-9-24(33)17-25(16-23)32-14-2-1-3-15-32/h6-7,10-11,21,23-25,27-28H,1-5,8-9,12-20H2/t23?,24?,25?,27-,28+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50220291
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylpiper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CC1)C(C)(C)CO
Show InChI InChI=1S/C25H38ClN3O5S/c1-4-20-6-5-7-22(29(20)35(32,33)21-10-8-19(26)9-11-21)25(12-13-25)34-23(31)27-14-16-28(17-15-27)24(2,3)18-30/h8-11,20,22,30H,4-7,12-18H2,1-3H3/t20-,22-/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205154
PNG
(CHEMBL3907874)
Show SMILES C[C@H]1CN(CCN1C(=O)CC1(CC1)[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(F)cc1)C(C)(C)CO
Show InChI InChI=1S/C27H40FN3O5S/c1-19-15-29(26(2,3)18-32)12-13-30(19)25(33)14-27(10-11-27)24-17-36-16-23(20-4-5-20)31(24)37(34,35)22-8-6-21(28)7-9-22/h6-9,19-20,23-24,32H,4-5,10-18H2,1-3H3/t19-,23-,24+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223242
PNG
(CHEMBL248867 | trans-1-(4-chlorophenylsulfonyl)-6-...)
Show SMILES CC[C@@H]1C[C@H](C[C@H](COC(=O)N2CCC(CC2)N2CCCCC2)N1S(=O)(=O)c1ccc(Cl)cc1)OC
Show InChI InChI=1S/C26H40ClN3O5S/c1-3-21-17-24(34-2)18-23(30(21)36(32,33)25-9-7-20(27)8-10-25)19-35-26(31)29-15-11-22(12-16-29)28-13-5-4-6-14-28/h7-10,21-24H,3-6,11-19H2,1-2H3/t21-,23-,24-/m1/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205151
PNG
(CHEMBL3979311)
Show SMILES CC(=O)N1C2CCC1CN(C2)C(=O)CC1(CC1)[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H34ClN3O5S/c1-17(31)29-20-6-7-21(29)14-28(13-20)25(32)12-26(10-11-26)24-16-35-15-23(18-2-3-18)30(24)36(33,34)22-8-4-19(27)5-9-22/h4-5,8-9,18,20-21,23-24H,2-3,6-7,10-16H2,1H3/t20?,21?,23-,24+/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223249
PNG
(CHEMBL248866 | cis-1-(4-chlorophenylsulfonyl)-6-et...)
Show SMILES CC[C@@H]1C[C@@H](C[C@H](COC(=O)N2CCC(CC2)N2CCCCC2)N1S(=O)(=O)c1ccc(Cl)cc1)OC
Show InChI InChI=1S/C26H40ClN3O5S/c1-3-21-17-24(34-2)18-23(30(21)36(32,33)25-9-7-20(27)8-10-25)19-35-26(31)29-15-11-22(12-16-29)28-13-5-4-6-14-28/h7-10,21-24H,3-6,11-19H2,1-2H3/t21-,23-,24+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205149
PNG
(CHEMBL3926905)
Show SMILES OCCN1CCN(CC1)C(=O)CC1(CC1)[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H34FN3O5S/c25-19-3-5-20(6-4-19)34(31,32)28-21(18-1-2-18)16-33-17-22(28)24(7-8-24)15-23(30)27-11-9-26(10-12-27)13-14-29/h3-6,18,21-22,29H,1-2,7-17H2/t21-,22+/m0/s1
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n/an/a 6.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205193
PNG
(CHEMBL3942592)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H]2CCC[C@@H]2OC[C@@H]1C1(CC(=O)N2CCC(CC2)N2CCCCC2)CC1
Show InChI InChI=1S/C28H40ClN3O4S/c29-21-7-9-23(10-8-21)37(34,35)32-24-5-4-6-25(24)36-20-26(32)28(13-14-28)19-27(33)31-17-11-22(12-18-31)30-15-2-1-3-16-30/h7-10,22,24-26H,1-6,11-20H2/t24-,25+,26-/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205197
PNG
(CHEMBL3909015)
Show SMILES OC(C(=O)N1CC2CCC(C1)N2)C1(CC1)[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H32ClN3O5S/c25-16-3-7-19(8-4-16)34(31,32)28-20(15-1-2-15)13-33-14-21(28)24(9-10-24)22(29)23(30)27-11-17-5-6-18(12-27)26-17/h3-4,7-8,15,17-18,20-22,26,29H,1-2,5-6,9-14H2/t17?,18?,20-,21+,22?/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205190
PNG
(CHEMBL3912780)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H](COC[C@@H]1C1(CC(=O)N2CC3CCC(C2)N3)CC1)C1CC1
Show InChI InChI=1S/C24H32ClN3O4S/c25-17-3-7-20(8-4-17)33(30,31)28-21(16-1-2-16)14-32-15-22(28)24(9-10-24)11-23(29)27-12-18-5-6-19(13-27)26-18/h3-4,7-8,16,18-19,21-22,26H,1-2,5-6,9-15H2/t18?,19?,21-,22+/m0/s1
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n/an/a 9.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223239
PNG
(CHEMBL249085 | trans-1-(4-chlorophenylsulfonyl)-6-...)
Show SMILES CC[C@@H]1C[C@H](C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1)OC
Show InChI InChI=1S/C22H34ClN3O6S/c1-3-18-14-20(31-2)15-19(26(18)33(29,30)21-6-4-17(23)5-7-21)16-32-22(28)25-10-8-24(9-11-25)12-13-27/h4-7,18-20,27H,3,8-16H2,1-2H3/t18-,19-,20-/m1/s1
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n/an/a 1.01E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223250
PNG
(2-(1-((2R,4S,6S)-1-(4-chlorophenylsulfonyl)-6-cycl...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)CC1(CC1)[C@H]1C[C@@H](O)C[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H40ClN3O5S/c1-26(2,18-32)30-13-11-29(12-14-30)25(34)17-27(9-10-27)24-16-21(33)15-23(19-3-4-19)31(24)37(35,36)22-7-5-20(28)6-8-22/h5-8,19,21,23-24,32-33H,3-4,9-18H2,1-2H3/t21-,23-,24+/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205156
PNG
(CHEMBL3972189)
Show SMILES CC(=O)N1C2CCC1CN(C2)C(=O)CC1(CC1)[C@H]1CO[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H34ClN3O5S/c1-17(31)29-19-7-8-20(29)15-28(14-19)25(32)13-26(11-12-26)24-16-35-23-4-2-3-22(23)30(24)36(33,34)21-9-5-18(27)6-10-21/h5-6,9-10,19-20,22-24H,2-4,7-8,11-16H2,1H3/t19?,20?,22-,23+,24-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223247
PNG
(CHEMBL249086 | cis-1-(4-chlorophenylsulfonyl)-6-et...)
Show SMILES CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H32ClN3O6S/c1-2-17-13-19(27)14-18(25(17)32(29,30)20-5-3-16(22)4-6-20)15-31-21(28)24-9-7-23(8-10-24)11-12-26/h3-6,17-19,26-27H,2,7-15H2,1H3/t17-,18-,19+/m1/s1
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n/an/a 1.56E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205195
PNG
(CHEMBL3898853)
Show SMILES CC(=O)N1CCN(CC1)C(=O)CC1(CC1)[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H32FN3O5S/c1-17(29)26-10-12-27(13-11-26)23(30)14-24(8-9-24)22-16-33-15-21(18-2-3-18)28(22)34(31,32)20-6-4-19(25)5-7-20/h4-7,18,21-22H,2-3,8-16H2,1H3/t21-,22+/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223252
PNG
(1-((2R,4S,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopr...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC1(CC1)[C@H]1C[C@@H](O)C[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H38ClN3O6S/c1-25(2,17-31)29-13-11-28(12-14-29)24(33)36-26(9-10-26)23-16-20(32)15-22(18-3-4-18)30(23)37(34,35)21-7-5-19(27)6-8-21/h5-8,18,20,22-23,31-32H,3-4,9-17H2,1-2H3/t20-,22-,23+/m0/s1
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n/an/a 1.95E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205193
PNG
(CHEMBL3942592)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H]2CCC[C@@H]2OC[C@@H]1C1(CC(=O)N2CCC(CC2)N2CCCCC2)CC1
Show InChI InChI=1S/C28H40ClN3O4S/c29-21-7-9-23(10-8-21)37(34,35)32-24-5-4-6-25(24)36-20-26(32)28(13-14-28)19-27(33)31-17-11-22(12-18-31)30-15-2-1-3-16-30/h7-10,22,24-26H,1-6,11-20H2/t24-,25+,26-/m1/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223254
PNG
(CHEMBL248879 | cis-1-(4-chlorophenylsulfonyl)-6-et...)
Show SMILES CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCC(CC2)N2CCCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H38ClN3O5S/c1-2-20-16-23(30)17-22(29(20)35(32,33)24-8-6-19(26)7-9-24)18-34-25(31)28-14-10-21(11-15-28)27-12-4-3-5-13-27/h6-9,20-23,30H,2-5,10-18H2,1H3/t20-,22-,23+/m1/s1
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n/an/a 2.43E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205152
PNG
(CHEMBL3984859)
Show SMILES OC[C@@H]1CCN(C1)C(=O)CC1(CC1)[C@H]1CO[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H31ClN2O5S/c24-17-4-6-18(7-5-17)32(29,30)26-19-2-1-3-20(19)31-15-21(26)23(9-10-23)12-22(28)25-11-8-16(13-25)14-27/h4-7,16,19-21,27H,1-3,8-15H2/t16-,19-,20+,21-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50223251
PNG
(CHEMBL401323 | trans-1-(4-chlorophenylsulfonyl)-6-...)
Show SMILES CC[C@@H]1C[C@@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H32ClN3O6S/c1-2-17-13-19(27)14-18(25(17)32(29,30)20-5-3-16(22)4-6-20)15-31-21(28)24-9-7-23(8-10-24)11-12-26/h3-6,17-19,26-27H,2,7-15H2,1H3/t17-,18-,19-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205191
PNG
(CHEMBL3889928)
Show SMILES OC(C(=O)N1C2CCC1CC(C2)N1CCCCC1)C1(CC1)[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H42ClN3O5S/c31-21-6-10-25(11-7-21)40(37,38)34-26(20-4-5-20)18-39-19-27(34)30(12-13-30)28(35)29(36)33-22-8-9-23(33)17-24(16-22)32-14-2-1-3-15-32/h6-7,10-11,20,22-24,26-28,35H,1-5,8-9,12-19H2/t22?,23?,24?,26-,27+,28?/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205196
PNG
(CHEMBL3935840)
Show SMILES OCC1CCN(CC1)C(=O)CC1(CC1)[C@H]1CO[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H33ClN2O5S/c25-18-4-6-19(7-5-18)33(30,31)27-20-2-1-3-21(20)32-16-22(27)24(10-11-24)14-23(29)26-12-8-17(15-28)9-13-26/h4-7,17,20-22,28H,1-3,8-16H2/t20-,21+,22-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205150
PNG
(CHEMBL3907872)
Show SMILES O[C@@H]1CCN(C1)C(=O)CC1(CC1)[C@H]1CO[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H29ClN2O5S/c23-15-4-6-17(7-5-15)31(28,29)25-18-2-1-3-19(18)30-14-20(25)22(9-10-22)12-21(27)24-11-8-16(26)13-24/h4-7,16,18-20,26H,1-3,8-14H2/t16-,18-,19+,20-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50205196
PNG
(CHEMBL3935840)
Show SMILES OCC1CCN(CC1)C(=O)CC1(CC1)[C@H]1CO[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H33ClN2O5S/c25-18-4-6-19(7-5-18)33(30,31)27-20-2-1-3-21(20)32-16-22(27)24(10-11-24)14-23(29)26-12-8-17(15-28)9-13-26/h4-7,17,20-22,28H,1-3,8-16H2/t20-,21+,22-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cells preincubated for 30 mins using fluorescent substrate


Eur J Med Chem 124: 36-48 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.024
BindingDB Entry DOI: 10.7270/Q2B56MQK
More data for this
Ligand-Target Pair
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