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Compile Data Set for Download or QSAR

Found 160 hits with Last Name = 'desai' and Initial = 'mc'   
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
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards NK1 receptor in the striatal membranes of guinea pig


J Med Chem 36: 3197-201 (1993)


BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50030332
PNG
((R)-(2-Methoxy-benzyl)-((S)-2-phenyl-piperidin-3-y...)
Show SMILES COc1ccccc1CNC1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17?,19-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P (NK-1) receptor in human IM-9 cell using [125I]-BH-SP


J Med Chem 37: 4263-6 (1995)


BindingDB Entry DOI: 10.7270/Q24J0D44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using [125I]-BH-SP of the compound.


J Med Chem 35: 4911-3 (1993)


BindingDB Entry DOI: 10.7270/Q2GF0SG7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL




J Med Chem 36: 3197-201 (1993)


BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.480n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using [125I]-BH-SP of the compound.


J Med Chem 35: 4911-3 (1993)


BindingDB Entry DOI: 10.7270/Q2GF0SG7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:10.10,17.20,(11.79,-2.71,;10.31,-3.13,;9.22,-2.04,;10.55,-1.27,;10.57,.27,;9.22,1.04,;7.89,.27,;7.89,-1.26,;6.56,-2.01,;6.56,-3.55,;5.21,-4.32,;3.92,-3.55,;3.16,-4.88,;4.65,-5.3,;3.88,-6.63,;2.57,-5.86,;2.57,-4.32,;5.21,-5.86,;6.56,-6.63,;6.54,-8.17,;5.21,-8.94,;5.21,-10.48,;6.54,-11.25,;7.89,-10.48,;7.87,-8.94,;7.89,-5.86,;9.22,-6.63,;10.55,-5.88,;10.55,-4.34,;9.22,-3.55,;7.89,-4.34,)|
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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0.660n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using [125I]-BH-SP of the compound.


J Med Chem 35: 4911-3 (1993)


BindingDB Entry DOI: 10.7270/Q2GF0SG7
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:10.10,17.20,(11.79,-2.71,;10.31,-3.13,;9.22,-2.04,;10.55,-1.27,;10.57,.27,;9.22,1.04,;7.89,.27,;7.89,-1.26,;6.56,-2.01,;6.56,-3.55,;5.21,-4.32,;3.92,-3.55,;3.16,-4.88,;4.65,-5.3,;3.88,-6.63,;2.57,-5.86,;2.57,-4.32,;5.21,-5.86,;6.56,-6.63,;6.54,-8.17,;5.21,-8.94,;5.21,-10.48,;6.54,-11.25,;7.89,-10.48,;7.87,-8.94,;7.89,-5.86,;9.22,-6.63,;10.55,-5.88,;10.55,-4.34,;9.22,-3.55,;7.89,-4.34,)|
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using [125I]-BH-SP of the compound.


J Med Chem 35: 4911-3 (1993)


BindingDB Entry DOI: 10.7270/Q2GF0SG7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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Article
1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards human NK-1 receptor in IM-9 cells using [3H]-SP of substance P antagonist


Bioorg Med Chem Lett 4: 1865-1868 (1994)


Article DOI: 10.1016/S0960-894X(01)80386-3
BindingDB Entry DOI: 10.7270/Q2X34XD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50030333
PNG
((3S,6S,7S)-3-(2-Methoxy-phenyl)-7-phenyl-1,8-diaza...)
Show SMILES COc1ccccc1[C@@H]1CC[C@@]2(CCCN[C@H]2c2ccccc2)NC1
Show InChI InChI=1S/C22H28N2O/c1-25-20-11-6-5-10-19(20)18-12-14-22(24-16-18)13-7-15-23-21(22)17-8-3-2-4-9-17/h2-6,8-11,18,21,23-24H,7,12-16H2,1H3/t18-,21+,22-/m1/s1
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P (NK-1) receptor in human IM-9 cell using [125I]-BH-SP


J Med Chem 37: 4263-6 (1995)


BindingDB Entry DOI: 10.7270/Q24J0D44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50225898
PNG
((2-Methoxy-benzyl)-((2S,3S,3aR,6aS)-2-phenyl-octah...)
Show SMILES COc1ccccc1CN[C@H]1[C@@H]2CCC[C@@H]2N[C@H]1c1ccccc1
Show InChI InChI=1S/C21H26N2O/c1-24-19-13-6-5-10-16(19)14-22-21-17-11-7-12-18(17)23-20(21)15-8-3-2-4-9-15/h2-6,8-10,13,17-18,20-23H,7,11-12,14H2,1H3/t17-,18+,20+,21+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards human NK-1 receptor in IM-9 cells using [3H]-SP of substance P antagonist


Bioorg Med Chem Lett 4: 1865-1868 (1994)


Article DOI: 10.1016/S0960-894X(01)80386-3
BindingDB Entry DOI: 10.7270/Q2X34XD3
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50033658
PNG
(Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Sarcosine-Leu-Met(...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]S([#6])(=O)=O)-[#6](-[#7])=O
Show InChI InChI=1S/C64H100N18O15S/c1-37(2)34-46(58(90)74-42(53(69)85)28-33-98(4,96)97)78-54(86)38(3)73-57(89)47(35-39-16-7-5-8-17-39)80-59(91)48(36-40-18-9-6-10-19-40)79-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-60(92)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-61(93)49-22-14-31-81(49)62(94)41(66)20-13-30-72-64(70)71/h5-10,16-19,37-38,41-50H,11-15,20-36,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,85)(H,73,89)(H,74,90)(H,75,87)(H,76,92)(H,77,93)(H,78,86)(H,79,88)(H,80,91)(H4,70,71,72)/t38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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20n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against NK1 receptor


J Med Chem 36: 3197-201 (1993)


BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000042
PNG
((2-Benzhydryl-piperidin-3-yl)-(2-methoxy-benzyl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H30N2O/c1-29-24-17-9-8-15-22(24)19-28-23-16-10-18-27-26(23)25(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-15,17,23,25-28H,10,16,18-19H2,1H3/t23-,26+/m0/s1
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49n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using [125I]-BH-SP of the compound.


J Med Chem 35: 4911-3 (1993)


BindingDB Entry DOI: 10.7270/Q2GF0SG7
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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51n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against NK1 receptor


J Med Chem 36: 3197-201 (1993)


BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50001447
PNG
(CHEMBL217406 | His-Lys-Thr-Asp-Ser-Phe-Val-Gly-Leu...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28-,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against NK2 receptor


J Med Chem 36: 3197-201 (1993)


BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 35: 4911-3 (1993)


BindingDB Entry DOI: 10.7270/Q2GF0SG7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50030331
PNG
((2S,5R,6S)-2-(2-Methoxy-phenyl)-6-phenyl-1,7-diaza...)
Show SMILES COc1ccccc1[C@@H]1CC[C@@]2(CCCN[C@H]2c2ccccc2)N1
Show InChI InChI=1S/C21H26N2O/c1-24-19-11-6-5-10-17(19)18-12-14-21(23-18)13-7-15-22-20(21)16-8-3-2-4-9-16/h2-6,8-11,18,20,22-23H,7,12-15H2,1H3/t18-,20-,21+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P (NK-1) receptor in human IM-9 cell using [125I]-BH-SP


J Med Chem 37: 4263-6 (1995)


BindingDB Entry DOI: 10.7270/Q24J0D44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50280983
PNG
((2-Methoxy-benzyl)-((2R,3R)-2-phenyl-piperidin-3-y...)
Show SMILES COc1ccccc1CN[C@@H]1CCCN[C@@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against substance P receptor.


Bioorg Med Chem Lett 3: 2083-2086 (1993)


Article DOI: 10.1016/S0960-894X(01)81021-0
BindingDB Entry DOI: 10.7270/Q2JM29JF
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50279984
PNG
(8-Chloro-1,2,3,4-tetrahydro-acridin-9-ylamine | 9-...)
Show SMILES Nc1c2CCCCc2nc2cccc(Cl)c12
Show InChI InChI=1S/C13H13ClN2/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h3,5,7H,1-2,4,6H2,(H2,15,16)
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n/an/a 39n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.


Bioorg Med Chem Lett 1: 411-414 (1991)


Article DOI: 10.1016/S0960-894X(00)80267-X
BindingDB Entry DOI: 10.7270/Q2G73DN0
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50279990
PNG
(10-Amino-3,4-dihydro-2H-1-oxa-7-aza-9-azonia-anthr...)
Show SMILES Nc1c2CCCOc2nc2cnccc12
Show InChI InChI=1S/C11H11N3O/c12-10-7-3-4-13-6-9(7)14-11-8(10)2-1-5-15-11/h3-4,6H,1-2,5H2,(H2,12,14)
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n/an/a 42n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.


Bioorg Med Chem Lett 1: 411-414 (1991)


Article DOI: 10.1016/S0960-894X(00)80267-X
BindingDB Entry DOI: 10.7270/Q2G73DN0
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM330053
PNG
((2R,5S,13aR)-N-(2-chloro-4-fluorobenzyl)-8-hydroxy...)
Show SMILES Oc1c2C(=O)N3[C@H]4CC[C@H](C4)[C@H]3Cn2cc(C(=O)NCc2ccc(Cl)cc2F)c1=O |THB:12:11:7.8:10,3:5:7.8:10|
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n/an/a 42n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent




US Patent US9663528 (2017)


BindingDB Entry DOI: 10.7270/Q24F1SVF
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50279995
PNG
(8-Fluoro-1,2,3,4-tetrahydro-acridin-9-ylamine | 9-...)
Show SMILES Nc1c2CCCCc2nc2cccc(F)c12
Show InChI InChI=1S/C13H13FN2/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h3,5,7H,1-2,4,6H2,(H2,15,16)
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n/an/a 78n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.


Bioorg Med Chem Lett 1: 411-414 (1991)


Article DOI: 10.1016/S0960-894X(00)80267-X
BindingDB Entry DOI: 10.7270/Q2G73DN0
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM330054
PNG
((2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,5-trifluor...)
Show SMILES Oc1c2C(=O)N3[C@H]4CC[C@H](C4)O[C@@H]3Cn2cc(C(=O)NCc2cc(F)c(F)cc2F)c1=O |THB:13:12:8.7:10,3:5:8.7:10|
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n/an/a 94n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent




US Patent US9663528 (2017)


BindingDB Entry DOI: 10.7270/Q24F1SVF
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50279983
PNG
(8-Methyl-1,2,3,4-tetrahydro-acridin-9-ylamine | CH...)
Show SMILES Cc1cccc2nc3CCCCc3c(N)c12
Show InChI InChI=1S/C14H16N2/c1-9-5-4-8-12-13(9)14(15)10-6-2-3-7-11(10)16-12/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16)
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n/an/a 99n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.


Bioorg Med Chem Lett 1: 411-414 (1991)


Article DOI: 10.1016/S0960-894X(00)80267-X
BindingDB Entry DOI: 10.7270/Q2G73DN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151194
PNG
(US8987313, 35)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N2CCOCC2)cs1 |r|
Show InChI InChI=1/C41H53N7O5S2/c1-29(2)39-44-34(27-54-39)24-46(3)41(51)48-25-35(47-16-18-52-19-17-47)22-37(48)38(49)43-32(20-30-10-6-4-7-11-30)14-15-33(21-31-12-8-5-9-13-31)45-40(50)53-26-36-23-42-28-55-36/h4-13,23,27-29,32-33,35,37H,14-22,24-26H2,1-3H3,(H,43,49)(H,45,50)/t32-,33-,35+,37-/s2
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n/an/a<100n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151195
PNG
(US8987313, 36)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)NC(C)=O)cs1 |r|
Show InChI InChI=1/C39H49N7O5S2/c1-26(2)37-43-33(24-52-37)21-45(4)39(50)46-22-32(41-27(3)47)19-35(46)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-38(49)51-23-34-20-40-25-53-34/h5-14,20,24-26,30-32,35H,15-19,21-23H2,1-4H3,(H,41,47)(H,42,48)(H,44,49)/t30-,31-,32+,35+/s2
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n/an/a<100n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151197
PNG
(US8987313, 42)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C37H46N6O4S2/c1-26(2)35-40-31(24-48-35)22-42(3)37(46)43-18-10-15-33(43)34(44)39-29(19-27-11-6-4-7-12-27)16-17-30(20-28-13-8-5-9-14-28)41-36(45)47-23-32-21-38-25-49-32/h4-9,11-14,21,24-26,29-30,33H,10,15-20,22-23H2,1-3H3,(H,39,44)(H,41,45)/t29-,30-,33-/s2
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n/an/a 110n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151187
PNG
(US8987313, 11)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33-/s2
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n/an/a 120n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151193
PNG
(US8987313, 32)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N2CCOCC2)cs1 |r|
Show InChI InChI=1/C41H53N7O5S2/c1-29(2)39-44-34(27-54-39)24-46(3)41(51)48-25-35(47-16-18-52-19-17-47)22-37(48)38(49)43-32(20-30-10-6-4-7-11-30)14-15-33(21-31-12-8-5-9-13-31)45-40(50)53-26-36-23-42-28-55-36/h4-13,23,27-29,32-33,35,37H,14-22,24-26H2,1-3H3,(H,43,49)(H,45,50)/t32-,33-,35+,37+/s2
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n/an/a 120n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151196
PNG
(US8987313, 39)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C37H46N6O4S2/c1-26(2)35-40-31(24-48-35)22-42(3)37(46)43-18-10-15-33(43)34(44)39-29(19-27-11-6-4-7-12-27)16-17-30(20-28-13-8-5-9-14-28)41-36(45)47-23-32-21-38-25-49-32/h4-9,11-14,21,24-26,29-30,33H,10,15-20,22-23H2,1-3H3,(H,39,44)(H,41,45)/t29-,30-,33+/s2
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n/an/a 130n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM330049
PNG
((13aS)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluorobenzy...)
Show SMILES Oc1c2C(=O)N3C4CCC(C4)O[C@H]3Cn2cc(C(=O)NCc2c(F)cc(F)cc2F)c1=O |THB:13:12:8.7:10,3:5:8.7:10|
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n/an/a 137n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent




US Patent US9663528 (2017)


BindingDB Entry DOI: 10.7270/Q24F1SVF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151191
PNG
(US8987313, 25)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CCN(C)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C38H49N7O4S2/c1-27(2)36-41-32(25-50-36)22-44(4)38(48)45-18-17-43(3)23-34(45)35(46)40-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)42-37(47)49-24-33-21-39-26-51-33/h5-14,21,25-27,30-31,34H,15-20,22-24H2,1-4H3,(H,40,46)(H,42,47)/t30-,31-,34+/s2
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n/an/a 140n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 143n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.


Bioorg Med Chem Lett 1: 411-414 (1991)


Article DOI: 10.1016/S0960-894X(00)80267-X
BindingDB Entry DOI: 10.7270/Q2G73DN0
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50279993
PNG
(5-Methyl-3,4-dihydro-2H-1-oxa-9-aza-anthracen-10-y...)
Show SMILES Cc1cccc2nc3OCCCc3c(N)c12
Show InChI InChI=1S/C13H14N2O/c1-8-4-2-6-10-11(8)12(14)9-5-3-7-16-13(9)15-10/h2,4,6H,3,5,7H2,1H3,(H2,14,15)
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.


Bioorg Med Chem Lett 1: 411-414 (1991)


Article DOI: 10.1016/S0960-894X(00)80267-X
BindingDB Entry DOI: 10.7270/Q2G73DN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151199
PNG
(US8987313, 24)
Show SMILES CC(C)c1nc(CN(C)C(=O)NC2(CCNCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C38H49N7O4S2/c1-27(2)34-41-32(25-50-34)23-45(3)36(47)44-38(16-18-39-19-17-38)35(46)42-30(20-28-10-6-4-7-11-28)14-15-31(21-29-12-8-5-9-13-29)43-37(48)49-24-33-22-40-26-51-33/h4-13,22,25-27,30-31,39H,14-21,23-24H2,1-3H3,(H,42,46)(H,43,48)(H,44,47)/t30-,31-/s2
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n/an/a 150n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151194
PNG
(US8987313, 35)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N2CCOCC2)cs1 |r|
Show InChI InChI=1/C41H53N7O5S2/c1-29(2)39-44-34(27-54-39)24-46(3)41(51)48-25-35(47-16-18-52-19-17-47)22-37(48)38(49)43-32(20-30-10-6-4-7-11-30)14-15-33(21-31-12-8-5-9-13-31)45-40(50)53-26-36-23-42-28-55-36/h4-13,23,27-29,32-33,35,37H,14-22,24-26H2,1-3H3,(H,43,49)(H,45,50)/t32-,33-,35+,37-/s2
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n/an/a 150n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151201
PNG
(US8987313, 31)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C)C)cs1 |r|
Show InChI InChI=1/C39H51N7O4S2/c1-27(2)37-42-32(25-51-37)22-45(5)39(49)46-23-33(44(3)4)20-35(46)36(47)41-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)43-38(48)50-24-34-21-40-26-52-34/h6-15,21,25-27,30-31,33,35H,16-20,22-24H2,1-5H3,(H,41,47)(H,43,48)/t30-,31-,33+,35+/s2
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n/an/a 150n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151185
PNG
(US8987313, 5)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31-,33+/s2
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n/an/a 160n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151189
PNG
(US8987313, 18)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CS(=O)(=O)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C36H44N6O6S3/c1-25(2)34-39-30(21-49-34)19-41(3)36(45)42-24-51(46,47)22-32(42)33(43)38-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)40-35(44)48-20-31-18-37-23-50-31/h4-13,18,21,23,25,28-29,32H,14-17,19-20,22,24H2,1-3H3,(H,38,43)(H,40,44)/t28-,29-,32+/s2
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n/an/a 160n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151200
PNG
(US8987313, 30)
Show SMILES CN[C@H]1C[C@H](N(C1)C(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1/C38H49N7O4S2/c1-26(2)36-42-32(24-50-36)21-44(4)38(48)45-22-31(39-3)19-34(45)35(46)41-29(17-27-11-7-5-8-12-27)15-16-30(18-28-13-9-6-10-14-28)43-37(47)49-23-33-20-40-25-51-33/h5-14,20,24-26,29-31,34,39H,15-19,21-23H2,1-4H3,(H,41,46)(H,43,47)/t29-,30-,31+,34+/s2
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n/an/a 170n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151186
PNG
(US8987313, 8)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33+/s2
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n/an/a 170n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151192
PNG
(US8987313, 29)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C37H47N7O4S2/c1-25(2)35-41-31(23-49-35)21-43(3)37(47)44-20-28(38)18-33(44)34(45)40-29(16-26-10-6-4-7-11-26)14-15-30(17-27-12-8-5-9-13-27)42-36(46)48-22-32-19-39-24-50-32/h4-13,19,23-25,28-30,33H,14-18,20-22,38H2,1-3H3,(H,40,45)(H,42,46)/t28-,29+,30+,33-/s2
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n/an/a 190n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151198
PNG
(US8987313, 49)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2Cc3nc[nH]c3C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C39H46N8O4S2/c1-26(2)37-44-31(23-52-37)20-46(3)39(50)47-21-34-33(41-24-42-34)18-35(47)36(48)43-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)45-38(49)51-22-32-19-40-25-53-32/h4-13,19,23-26,29-30,35H,14-18,20-22H2,1-3H3,(H,41,42)(H,43,48)(H,45,49)/t29-,30-,35+/s2
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n/an/a 190n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151190
PNG
(US8987313, 21)
Show SMILES CC(C)c1nc(CN(C)C(=O)NC2(CCN(C)CC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C39H51N7O4S2/c1-28(2)35-41-33(26-51-35)24-46(4)37(48)44-39(17-19-45(3)20-18-39)36(47)42-31(21-29-11-7-5-8-12-29)15-16-32(22-30-13-9-6-10-14-30)43-38(49)50-25-34-23-40-27-52-34/h5-14,23,26-28,31-32H,15-22,24-25H2,1-4H3,(H,42,47)(H,43,49)(H,44,48)/t31-,32-/s2
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n/an/a 190n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151188
PNG
(US8987313, 16)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CSC[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C36H44N6O4S3/c1-25(2)34-39-30(21-48-34)19-41(3)36(45)42-24-47-22-32(42)33(43)38-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)40-35(44)46-20-31-18-37-23-49-31/h4-13,18,21,23,25,28-29,32H,14-17,19-20,22,24H2,1-3H3,(H,38,43)(H,40,44)/t28-,29-,32+/s2
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n/an/a 200n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM330045
PNG
((2R,3S,5R,3aS)-N-(2,4-difluorobenzyl)-8-hydroxy-3-...)
Show SMILES CC1C[C@@H]2C[C@H]1OC1Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21 |THB:8:7:1.2:4,29:31:1.2:4,0:1:7.6.31:4|
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n/an/a 204n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent




US Patent US9663528 (2017)


BindingDB Entry DOI: 10.7270/Q24F1SVF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151185
PNG
(US8987313, 5)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31-,33+/s2
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n/an/a 230n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM330039
PNG
((2R,5S,13aR)-N-(2,4-difluorobenzyl)-8-hydroxy-7,9-...)
Show SMILES Oc1c2C(=O)N3[C@H]4CC[C@H](C4)O[C@@H]3Cn2cc(C(=O)NCc2ccc(F)cc2F)c1=O |THB:3:5:8.7:10,13:12:8.7:10|
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n/an/a 240n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent




US Patent US9663528 (2017)


BindingDB Entry DOI: 10.7270/Q24F1SVF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151186
PNG
(US8987313, 8)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33+/s2
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n/an/a 240n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM330040
PNG
((2S,5R,13aS)-N-(2,4-difluorobenzyl)-8-hydroxy-7,9-...)
Show SMILES Oc1c2C(=O)N3[C@@H]4CC[C@@H](C4)O[C@H]3Cn2cc(C(=O)NCc2ccc(F)cc2F)c1=O |THB:3:5:8.7:10,13:12:8.7:10|
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n/an/a 250n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent




US Patent US9663528 (2017)


BindingDB Entry DOI: 10.7270/Q24F1SVF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151197
PNG
(US8987313, 42)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Show InChI InChI=1/C37H46N6O4S2/c1-26(2)35-40-31(24-48-35)22-42(3)37(46)43-18-10-15-33(43)34(44)39-29(19-27-11-6-4-7-12-27)16-17-30(20-28-13-8-5-9-14-28)41-36(45)47-23-32-21-38-25-49-32/h4-9,11-14,21,24-26,29-30,33H,10,15-20,22-23H2,1-3H3,(H,39,44)(H,41,45)/t29-,30-,33-/s2
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n/an/a 250n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
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