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Patent code US10322140

Compile Data Set for Download or QSAR
Found 24 hits of Enzyme Inhibition Constant Data   
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
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50197614
PNG
(CHEMBL3939323 | US10322140, Example 12)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1cc[nH]n1
Show InChI InChI=1/C27H24F2N4O2/c1-16-21(10-9-20-8-7-19(14-31-20)22-6-4-3-5-18(22)13-30)24-17(2)35-25(34)26(24,15-27(16,28)29)23-11-12-32-33-23/h3-12,14,16-17,21,24H,15H2,1-2H3,(H,32,33)/b10-9+/t16-,17+,21-,24-,26-/s2
PDB

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US Patent
n/an/a 0.990n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM398052
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 7a-(5-amino-1,3,...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1nnc(N)o1
Show InChI InChI=1S/C27H25F2N5O3/c1-14-5-4-6-20(21(14)11-30)17-7-8-18(32-12-17)9-10-19-15(2)27(28,29)13-26(23-33-34-25(31)37-23)22(19)16(3)36-24(26)35/h4-10,12,15-16,19,22H,13H2,1-3H3,(H2,31,34)/b10-9+/t15-,16+,19-,22-,26+/m0/s1
PDB

KEGG

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US Patent
n/an/a 1.22n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM398050
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 6,6-difluoro-3,5...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1n[nH]c(=O)o1
Show InChI InChI=1/C27H24F2N4O4/c1-14-5-4-6-20(21(14)11-30)17-7-8-18(31-12-17)9-10-19-15(2)27(28,29)13-26(23-32-33-25(35)37-23)22(19)16(3)36-24(26)34/h4-10,12,15-16,19,22H,13H2,1-3H3,(H,33,35)/b10-9+/t15-,16+,19-,22-,26+/s2
PDB

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US Patent
n/an/a 1.34n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM398061
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 7a-(5-cyclopropy...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1nnc(o1)C1CC1
Show InChI InChI=1S/C30H28F2N4O3/c1-16-5-4-6-23(24(16)13-33)20-9-10-21(34-14-20)11-12-22-17(2)30(31,32)15-29(25(22)18(3)38-28(29)37)27-36-35-26(39-27)19-7-8-19/h4-6,9-12,14,17-19,22,25H,7-8,15H2,1-3H3/b12-11+/t17-,18+,22-,25-,29+/m0/s1
PDB

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US Patent
n/an/a 2.07n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50197581
PNG
(CHEMBL3929336 | US10322140, Example 4)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1nnc(N)o1
Show InChI InChI=1/C26H23F2N5O3/c1-14-19(10-9-18-8-7-17(12-31-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(34)25(21,13-26(14,27)28)22-32-33-24(30)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H2,30,33)/b10-9+/t14-,15+,19-,21-,25+/s2
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n/an/a 3.08n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM398062
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 6,6-difluoro-3,5...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C33H28F2N4O3/c1-19-8-7-11-26(27(19)16-36)23-12-13-24(37-17-23)14-15-25-20(2)33(34,35)18-32(28(25)21(3)41-31(32)40)30-39-38-29(42-30)22-9-5-4-6-10-22/h4-15,17,20-21,25,28H,18H2,1-3H3/b15-14+/t20-,21+,25-,28-,32+/m0/s1
PDB

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US Patent
n/an/a 5.01n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM398049
PNG
(US10322140, Example 13)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccnc3C#N)[C@H]12)c1cc[nH]n1
Show InChI InChI=1/C26H23F2N5O2/c1-15-19(8-7-18-6-5-17(13-31-18)20-4-3-10-30-21(20)12-29)23-16(2)35-24(34)25(23,14-26(15,27)28)22-9-11-32-33-22/h3-11,13,15-16,19,23H,14H2,1-2H3,(H,32,33)/b8-7+/t15-,16+,19-,23-,25-/s2
PDB

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n/an/a 6.20n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM398064
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 7a-(1,5-dimethyl...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1cc(C)n(C)n1
Show InChI InChI=1S/C30H30F2N4O2/c1-17-7-6-8-24(25(17)14-33)21-9-10-22(34-15-21)11-12-23-19(3)30(31,32)16-29(26-13-18(2)36(5)35-26)27(23)20(4)38-28(29)37/h6-13,15,19-20,23,27H,16H2,1-5H3/b12-11+/t19-,20+,23-,27-,29-/m0/s1
PDB

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n/an/a 6.30n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM398044
PNG
(US10322140, Example 9)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1cc([nH]n1)C(C)(C)C
Show InChI InChI=1/C31H32F2N4O2/c1-18-23(13-12-22-11-10-21(16-35-22)24-9-7-6-8-20(24)15-34)27-19(2)39-28(38)30(27,17-31(18,32)33)26-14-25(36-37-26)29(3,4)5/h6-14,16,18-19,23,27H,17H2,1-5H3,(H,36,37)/b13-12+/t18-,19+,23-,27-,30-/s2
PDB

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n/an/a 14.5n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM398063
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 7a-(5-(tert-buty...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1cc(n(C)n1)C(C)(C)C
Show InChI InChI=1S/C33H36F2N4O2/c1-19-9-8-10-25(26(19)16-36)22-11-12-23(37-17-22)13-14-24-20(2)33(34,35)18-32(29(24)21(3)41-30(32)40)27-15-28(31(4,5)6)39(7)38-27/h8-15,17,20-21,24,29H,18H2,1-7H3/b14-13+/t20-,21+,24-,29-,32-/m0/s1
PDB

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n/an/a 25.3n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50197612
PNG
(CHEMBL3968866 | US10322140, Example 8)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)c1n[nH]c(=O)o1
Show InChI InChI=1/C25H22F3N3O4/c1-13-19(9-8-18-7-6-16(11-29-18)15-4-3-5-17(26)10-15)20-14(2)34-22(32)24(20,12-25(13,27)28)21-30-31-23(33)35-21/h3-11,13-14,19-20H,12H2,1-2H3,(H,31,33)/b9-8+/t13-,14+,19-,20-,24+/s2
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n/an/a 28.7n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50197614
PNG
(CHEMBL3939323 | US10322140, Example 12)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1cc[nH]n1
Show InChI InChI=1/C27H24F2N4O2/c1-16-21(10-9-20-8-7-19(14-31-20)22-6-4-3-5-18(22)13-30)24-17(2)35-25(34)26(24,15-27(16,28)29)23-11-12-32-33-23/h3-12,14,16-17,21,24H,15H2,1-2H3,(H,32,33)/b10-9+/t16-,17+,21-,24-,26-/s2
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n/an/a 2.40E+3n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM398049
PNG
(US10322140, Example 13)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccnc3C#N)[C@H]12)c1cc[nH]n1
Show InChI InChI=1/C26H23F2N5O2/c1-15-19(8-7-18-6-5-17(13-31-18)20-4-3-10-30-21(20)12-29)23-16(2)35-24(34)25(23,14-26(15,27)28)22-9-11-32-33-22/h3-11,13,15-16,19,23H,14H2,1-2H3,(H,32,33)/b8-7+/t15-,16+,19-,23-,25-/s2
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n/an/a 8.80E+3n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50197581
PNG
(CHEMBL3929336 | US10322140, Example 4)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1nnc(N)o1
Show InChI InChI=1/C26H23F2N5O3/c1-14-19(10-9-18-8-7-17(12-31-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(34)25(21,13-26(14,27)28)22-32-33-24(30)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H2,30,33)/b10-9+/t14-,15+,19-,21-,25+/s2
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n/an/a 9.90E+3n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM398052
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 7a-(5-amino-1,3,...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1nnc(N)o1
Show InChI InChI=1S/C27H25F2N5O3/c1-14-5-4-6-20(21(14)11-30)17-7-8-18(32-12-17)9-10-19-15(2)27(28,29)13-26(23-33-34-25(31)37-23)22(19)16(3)36-24(26)35/h4-10,12,15-16,19,22H,13H2,1-3H3,(H2,31,34)/b10-9+/t15-,16+,19-,22-,26+/m0/s1
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n/an/a 1.04E+4n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM398067
PNG
(US10322140, Example 5)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1nnc(C)o1
Show InChI InChI=1S/C28H26F2N4O3/c1-15-6-5-7-22(23(15)12-31)19-8-9-20(32-13-19)10-11-21-16(2)28(29,30)14-27(25-34-33-18(4)37-25)24(21)17(3)36-26(27)35/h5-11,13,16-17,21,24H,14H2,1-4H3/b11-10+/t16-,17+,21-,24-,27+/m0/s1
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n/an/a 1.69E+4n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM398064
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 7a-(1,5-dimethyl...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1cc(C)n(C)n1
Show InChI InChI=1S/C30H30F2N4O2/c1-17-7-6-8-24(25(17)14-33)21-9-10-22(34-15-21)11-12-23-19(3)30(31,32)16-29(26-13-18(2)36(5)35-26)27(23)20(4)38-28(29)37/h6-13,15,19-20,23,27H,16H2,1-5H3/b12-11+/t19-,20+,23-,27-,29-/m0/s1
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n/an/a 1.76E+4n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50197613
PNG
(CHEMBL3940415 | US10322140, Example 1)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1n[nH]c(=O)o1
Show InChI InChI=1/C26H22F2N4O4/c1-14-19(10-9-18-8-7-17(12-30-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(33)25(21,13-26(14,27)28)22-31-32-24(34)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H,32,34)/b10-9+/t14-,15+,19-,21-,25+/s2
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n/an/a 2.18E+4n/an/an/an/an/an/a



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US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM398050
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 6,6-difluoro-3,5...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1n[nH]c(=O)o1
Show InChI InChI=1/C27H24F2N4O4/c1-14-5-4-6-20(21(14)11-30)17-7-8-18(31-12-17)9-10-19-15(2)27(28,29)13-26(23-32-33-25(35)37-23)22(19)16(3)36-24(26)34/h4-10,12,15-16,19,22H,13H2,1-3H3,(H,33,35)/b10-9+/t15-,16+,19-,22-,26+/s2
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n/an/a 2.28E+4n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM398063
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 7a-(5-(tert-buty...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1cc(n(C)n1)C(C)(C)C
Show InChI InChI=1S/C33H36F2N4O2/c1-19-9-8-10-25(26(19)16-36)22-11-12-23(37-17-22)13-14-24-20(2)33(34,35)18-32(29(24)21(3)41-30(32)40)27-15-28(31(4,5)6)39(7)38-27/h8-15,17,20-21,24,29H,18H2,1-7H3/b14-13+/t20-,21+,24-,29-,32-/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



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US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50197612
PNG
(CHEMBL3968866 | US10322140, Example 8)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)c1n[nH]c(=O)o1
Show InChI InChI=1/C25H22F3N3O4/c1-13-19(9-8-18-7-6-16(11-29-18)15-4-3-5-17(26)10-15)20-14(2)34-22(32)24(20,12-25(13,27)28)21-30-31-23(33)35-21/h3-11,13-14,19-20H,12H2,1-2H3,(H,31,33)/b9-8+/t13-,14+,19-,20-,24+/s2
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n/an/a 5.00E+4n/an/an/an/an/an/a



TBA

US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM398062
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 6,6-difluoro-3,5...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C33H28F2N4O3/c1-19-8-7-11-26(27(19)16-36)23-12-13-24(37-17-23)14-15-25-20(2)33(34,35)18-32(28(25)21(3)41-31(32)40)30-39-38-29(42-30)22-9-5-4-6-10-22/h4-15,17,20-21,25,28H,18H2,1-3H3/b15-14+/t20-,21+,25-,28-,32+/m0/s1
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US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM398061
PNG
(2-(6-((E)-2- ((3R,3aS,4R,5S,7aR)- 7a-(5-cyclopropy...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3C#N)[C@H]12)c1nnc(o1)C1CC1
Show InChI InChI=1S/C30H28F2N4O3/c1-16-5-4-6-23(24(16)13-33)20-9-10-21(34-14-20)11-12-22-17(2)30(31,32)15-29(25(22)18(3)38-28(29)37)27-36-35-26(39-27)19-7-8-19/h4-6,9-12,14,17-19,22,25H,7-8,15H2,1-3H3/b12-11+/t17-,18+,22-,25-,29+/m0/s1
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US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM398044
PNG
(US10322140, Example 9)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1cc([nH]n1)C(C)(C)C
Show InChI InChI=1/C31H32F2N4O2/c1-18-23(13-12-22-11-10-21(16-35-22)24-9-7-6-8-20(24)15-34)27-19(2)39-28(38)30(27,17-31(18,32)33)26-14-25(36-37-26)29(3,4)5/h6-14,16,18-19,23,27H,17H2,1-5H3,(H,36,37)/b13-12+/t18-,19+,23-,27-,30-/s2
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US Patent


Assay Description
Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...


US Patent US10322140 (2019)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%