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Compile Data Set for Download or QSAR

Found 29 hits from Alla Chem LLC   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM50094971
PNG
(CHEMBL3589383)
Show SMILES COC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)[C@]11CCOC1)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C22H15F4N3O4S/c1-32-18(30)15-5-4-14(9-17(15)23)29-20(34)28(19(31)21(29)6-7-33-11-21)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-5,8-9H,6-7,11H2,1H3/t21-/s2
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12n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094970
PNG
(CHEMBL3589385)
Show SMILES NC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)[C@]11CCOC1)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C21H14F4N4O3S/c22-16-8-13(3-4-14(16)17(27)30)29-19(33)28(18(31)20(29)5-6-32-10-20)12-2-1-11(9-26)15(7-12)21(23,24)25/h1-4,7-8H,5-6,10H2,(H2,27,30)/t20-/s2
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14n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094973
PNG
(CHEMBL3589381)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)[C@]11CCOC1)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C22H16F4N4O3S/c1-28-18(31)15-5-4-14(9-17(15)23)30-20(34)29(19(32)21(30)6-7-33-11-21)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-5,8-9H,6-7,11H2,1H3,(H,28,31)/t21-/s2
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18n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50425732
PNG
(ENZALUTAMIDE | US10053433, FC 4.129 | Xtandi)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
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28n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094974
PNG
(CHEMBL3589380)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCOC1)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C22H16F4N4O3S/c1-28-18(31)15-5-4-14(9-17(15)23)30-20(34)29(19(32)21(30)6-7-33-11-21)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-5,8-9H,6-7,11H2,1H3,(H,28,31)
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34n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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35n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094966
PNG
(CHEMBL3588961)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)[C@@]1(C)COC)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C22H18F4N4O3S/c1-21(11-33-3)19(32)29(13-5-4-12(10-27)16(8-13)22(24,25)26)20(34)30(21)14-6-7-15(17(23)9-14)18(31)28-2/h4-9H,11H2,1-3H3,(H,28,31)/t21-/s2
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41n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094957
PNG
(CHEMBL3588965)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)CO)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C21H16F4N4O3S/c1-20(10-30)18(32)28(12-4-3-11(9-26)15(7-12)21(23,24)25)19(33)29(20)13-5-6-14(16(22)8-13)17(31)27-2/h3-8,30H,10H2,1-2H3,(H,27,31)
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43n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Partial agonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094967
PNG
(CHEMBL3588960)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)COC)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C22H18F4N4O3S/c1-21(11-33-3)19(32)29(13-5-4-12(10-27)16(8-13)22(24,25)26)20(34)30(21)14-6-7-15(17(23)9-14)18(31)28-2/h4-9H,11H2,1-3H3,(H,28,31)
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68n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094958
PNG
(CHEMBL3588959)
Show SMILES CNC(=O)c1ccc(cc1F)N1[C@@H](C)C(=O)N(C1=S)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C20H14F4N4O2S/c1-10-18(30)28(12-4-3-11(9-25)15(7-12)20(22,23)24)19(31)27(10)13-5-6-14(16(21)8-13)17(29)26-2/h3-8,10H,1-2H3,(H,26,29)/t10-/s2
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95n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Partial agonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094969
PNG
(CHEMBL3589387)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCOCC1)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H18F4N4O3S/c1-29-19(32)16-5-4-15(11-18(16)24)31-21(35)30(20(33)22(31)6-8-34-9-7-22)14-3-2-13(12-28)17(10-14)23(25,26)27/h2-5,10-11H,6-9H2,1H3,(H,29,32)
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126n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18525
PNG
(Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
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160n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50094972
PNG
(CHEMBL3589382)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)[C@@]11CCOC1)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C22H16F4N4O3S/c1-28-18(31)15-5-4-14(9-17(15)23)30-20(34)29(19(32)21(30)6-7-33-11-21)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-5,8-9H,6-7,11H2,1H3,(H,28,31)/t21-/s2
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215n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094963
PNG
(CHEMBL3588964)
Show SMILES CCOC(=O)CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1ccc(C(=O)NC)c(F)c1
Show InChI InChI=1/C24H20F4N4O4S/c1-4-36-19(33)11-23(2)21(35)31(14-6-5-13(12-29)17(9-14)24(26,27)28)22(37)32(23)15-7-8-16(18(25)10-15)20(34)30-3/h5-10H,4,11H2,1-3H3,(H,30,34)
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236n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094960
PNG
(CHEMBL3589390)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(C)C(=O)N(C1=S)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C20H14F4N4O2S/c1-10-18(30)28(12-4-3-11(9-25)15(7-12)20(22,23)24)19(31)27(10)13-5-6-14(16(21)8-13)17(29)26-2/h3-8,10H,1-2H3,(H,26,29)
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257n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Partial agonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094959
PNG
(CHEMBL3589391)
Show SMILES CNC(=O)c1ccc(cc1F)N1[C@H](C)C(=O)N(C1=S)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C20H14F4N4O2S/c1-10-18(30)28(12-4-3-11(9-25)15(7-12)20(22,23)24)19(31)27(10)13-5-6-14(16(21)8-13)17(29)26-2/h3-8,10H,1-2H3,(H,26,29)/t10-/s2
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482n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Partial agonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094964
PNG
(CHEMBL3588963)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)COCc1ccccc1)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C28H22F4N4O3S/c1-27(16-39-15-17-6-4-3-5-7-17)25(38)35(19-9-8-18(14-33)22(12-19)28(30,31)32)26(40)36(27)20-10-11-21(23(29)13-20)24(37)34-2/h3-13H,15-16H2,1-2H3,(H,34,37)
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515n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094961
PNG
(CHEMBL3588968)
Show SMILES CNC(=O)c1ccc(cc1F)N1CCC(=O)N(C1=S)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H14F4N4O2S/c1-26-18(30)14-5-4-12(9-16(14)21)27-7-6-17(29)28(19(27)31)13-3-2-11(10-25)15(8-13)20(22,23)24/h2-5,8-9H,6-7H2,1H3,(H,26,30)
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576n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094962
PNG
(CHEMBL3588967)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(COC)COC)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H20F4N4O4S/c1-29-19(32)16-7-6-15(9-18(16)24)31-21(36)30(20(33)22(31,11-34-2)12-35-3)14-5-4-13(10-28)17(8-14)23(25,26)27/h4-9H,11-12H2,1-3H3,(H,29,32)
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585n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50094965
PNG
(CHEMBL3588962)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)[C@]1(C)COC)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C22H18F4N4O3S/c1-21(11-33-3)19(32)29(13-5-4-12(10-27)16(8-13)22(24,25)26)20(34)30(21)14-6-7-15(17(23)9-14)18(31)28-2/h4-9H,11H2,1-3H3,(H,28,31)/t21-/s2
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798n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/s2
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n/an/a 7.20E+3n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP3A4


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50023279
PNG
(CHEMBL3341815)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1c1ncc([nH]1)C#CC#Cc1ccc(cc1)-c1cnc([nH]1)[C@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C38H46N8O6.ClH/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6;/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50);1H/t29-,30-,31+,32+;/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2D6


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50023279
PNG
(CHEMBL3341815)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1c1ncc([nH]1)C#CC#Cc1ccc(cc1)-c1cnc([nH]1)[C@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C38H46N8O6.ClH/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6;/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50);1H/t29-,30-,31+,32+;/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C9


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50023279
PNG
(CHEMBL3341815)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1c1ncc([nH]1)C#CC#Cc1ccc(cc1)-c1cnc([nH]1)[C@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C38H46N8O6.ClH/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6;/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50);1H/t29-,30-,31+,32+;/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50023279
PNG
(CHEMBL3341815)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1c1ncc([nH]1)C#CC#Cc1ccc(cc1)-c1cnc([nH]1)[C@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C38H46N8O6.ClH/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6;/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50);1H/t29-,30-,31+,32+;/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C19


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50023279
PNG
(CHEMBL3341815)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1c1ncc([nH]1)C#CC#Cc1ccc(cc1)-c1cnc([nH]1)[C@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C38H46N8O6.ClH/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6;/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50);1H/t29-,30-,31+,32+;/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP3A4


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/s2
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n/an/a 5.95E+4n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C9


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2D6


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair