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Compile Data Set for Download or QSAR

Found 97 hits with Last Name = 'amin' and Initial = 'd'   
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
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22000
PNG
(7-[(3-hydroxypropyl)sulfanyl]-2-methyl-4-(2-methyl...)
Show SMILES CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
Show InChI InChI=1S/C25H29N3O2S/c1-17(2)14-22-21-16-28(15-19-10-6-9-18-8-4-5-11-20(18)19)25(31-13-7-12-29)23(21)24(30)27(3)26-22/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.0955n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22001
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H28N2O3S2/c1-16(2)15-27-24-21(23(29)26(3)25(27)30)22(31-13-7-12-28)20(32-24)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,28H,7,12-15H2,1-3H3
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0.275n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22001
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H28N2O3S2/c1-16(2)15-27-24-21(23(29)26(3)25(27)30)22(31-13-7-12-28)20(32-24)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,28H,7,12-15H2,1-3H3
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0.302n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM21986
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2cn(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H29N3O3S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(32-13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.330n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM21986
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2cn(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H29N3O3S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(32-13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.330n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM21986
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2cn(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H29N3O3S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(32-13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.331n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22002
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25F3N2O3S2/c1-13(2)12-27-20-17(19(29)26(3)21(27)30)18(31-10-6-9-28)16(32-20)11-14-7-4-5-8-15(14)22(23,24)25/h4-5,7-8,13,28H,6,9-12H2,1-3H3
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0.355n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22002
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25F3N2O3S2/c1-13(2)12-27-20-17(19(29)26(3)21(27)30)18(31-10-6-9-28)16(32-20)11-14-7-4-5-8-15(14)22(23,24)25/h4-5,7-8,13,28H,6,9-12H2,1-3H3
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0.501n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22000
PNG
(7-[(3-hydroxypropyl)sulfanyl]-2-methyl-4-(2-methyl...)
Show SMILES CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
Show InChI InChI=1S/C25H29N3O2S/c1-17(2)14-22-21-16-28(15-19-10-6-9-18-8-4-5-11-20(18)19)25(31-13-7-12-29)23(21)24(30)27(3)26-22/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.708n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22025
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(1H-...)
Show SMILES CC(C)Cn1c2sc(Cc3c[nH]c4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C25H28N4O4S/c1-14(2)12-29-24-21(22(31)27(3)25(29)33)20(23(32)28-9-8-16(30)13-28)19(34-24)10-15-11-26-18-7-5-4-6-17(15)18/h4-7,11,14,16,26,30H,8-10,12-13H2,1-3H3/t16-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM21985
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-meth...)
Show SMILES CC(C)Cn1c2sc(Cc3ccnc4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C26H28N4O4S/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-11-9-17(31)14-29)20(35-25)12-16-8-10-27-19-7-5-4-6-18(16)19/h4-8,10,15,17,31H,9,11-14H2,1-3H3/t17-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM50416571
PNG
(CHEMBL1221551)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CC=CC3)c2c(=O)n(C)c1=O |c:25|
Show InChI InChI=1S/C24H24F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-9,14H,10-13H2,1-3H3
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3.40n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22017
PNG
(3-methyl-1-(2-methylpropyl)-5-(pyrrolidin-1-ylcarb...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CCCC3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H26F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14H,6-7,10-13H2,1-3H3
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5.5n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22017
PNG
(3-methyl-1-(2-methylpropyl)-5-(pyrrolidin-1-ylcarb...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CCCC3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H26F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14H,6-7,10-13H2,1-3H3
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5.60n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22025
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(1H-...)
Show SMILES CC(C)Cn1c2sc(Cc3c[nH]c4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C25H28N4O4S/c1-14(2)12-29-24-21(22(31)27(3)25(29)33)20(23(32)28-9-8-16(30)13-28)19(34-24)10-15-11-26-18-7-5-4-6-17(15)18/h4-7,11,14,16,26,30H,8-10,12-13H2,1-3H3/t16-/m1/s1
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6.30n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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7n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM50416571
PNG
(CHEMBL1221551)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CC=CC3)c2c(=O)n(C)c1=O |c:25|
Show InChI InChI=1S/C24H24F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-9,14H,10-13H2,1-3H3
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11n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM50031739
PNG
(1-Isobutyl-3-methyl-6-naphthalen-1-ylmethyl-1,6-di...)
Show SMILES CC(C)Cn1c2cn(Cc3cccc4ccccc34)cc2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H23N3O2/c1-15(2)11-25-20-14-24(13-19(20)21(26)23(3)22(25)27)12-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,13-15H,11-12H2,1-3H3
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15n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM50324668
PNG
(6-[[4-azido-3-(iodo-125I)phenyl]methyl]-2,6-dihydr...)
Show SMILES CC(C)Cc1nn(C)c(=O)c2cn(Cc3ccc(N=[N+]=[N-])c(I)c3)cc12
Show InChI InChI=1S/C18H19IN6O/c1-11(2)6-17-13-9-25(10-14(13)18(26)24(3)22-17)8-12-4-5-16(21-23-20)15(19)7-12/h4-5,7,9-11H,6,8H2,1-3H3
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23n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM21985
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-meth...)
Show SMILES CC(C)Cn1c2sc(Cc3ccnc4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C26H28N4O4S/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-11-9-17(31)14-29)20(35-25)12-16-8-10-27-19-7-5-4-6-18(16)19/h4-8,10,15,17,31H,9,11-14H2,1-3H3/t17-/m1/s1
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31n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM50031739
PNG
(1-Isobutyl-3-methyl-6-naphthalen-1-ylmethyl-1,6-di...)
Show SMILES CC(C)Cn1c2cn(Cc3cccc4ccccc34)cc2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H23N3O2/c1-15(2)11-25-20-14-24(13-19(20)21(26)23(3)22(25)27)12-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,13-15H,11-12H2,1-3H3
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47n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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49n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM50416572
PNG
(CHEMBL1221510)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CCC3)c2c(=O)[nH]c1=O
Show InChI InChI=1S/C22H22F3N3O3S/c1-12(2)11-28-20-17(18(29)26-21(28)31)16(19(30)27-8-5-9-27)15(32-20)10-13-6-3-4-7-14(13)22(23,24)25/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,26,29,31)
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<200n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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5.80E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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2.87E+5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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4.03E+5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36462
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36463
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1
Show InChI InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132388
PNG
((3-Chloro-phenyl)-(6,7-dimethoxy-quinoxalin-2-yl)-...)
Show SMILES COc1cc2ncc(Nc3cccc(Cl)c3)nc2cc1OC
Show InChI InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,19,20)
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n/an/a 4n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3091-5 (2003)


BindingDB Entry DOI: 10.7270/Q2N8796B
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132386
PNG
((6,7-Dimethoxy-quinoxalin-2-yl)-phenyl-amine | CHE...)
Show SMILES COc1cc2ncc(Nc3ccccc3)nc2cc1OC
Show InChI InChI=1S/C16H15N3O2/c1-20-14-8-12-13(9-15(14)21-2)19-16(10-17-12)18-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)
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n/an/a 6n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3097-100 (2003)


BindingDB Entry DOI: 10.7270/Q2HH6JGM
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132386
PNG
((6,7-Dimethoxy-quinoxalin-2-yl)-phenyl-amine | CHE...)
Show SMILES COc1cc2ncc(Nc3ccccc3)nc2cc1OC
Show InChI InChI=1S/C16H15N3O2/c1-20-14-8-12-13(9-15(14)21-2)19-16(10-17-12)18-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)
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n/an/a 6n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3091-5 (2003)


BindingDB Entry DOI: 10.7270/Q2N8796B
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes assessed as dibenzo fluuorescene oxidation up to 40 uM


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36464
PNG
(3-(4-(3,3-Dimethylbutan-2-ylamino)-6-(3-methylbenz...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H35N7O2/c1-16-9-8-10-19(13-16)15-27-23-30-24(28-18(3)26(4,5)6)32-25(31-23)29-21-14-20(12-11-17(21)2)22(34)33-35-7/h8-14,18H,15H2,1-7H3,(H,33,34)(H3,27,28,29,30,31,32)
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n/an/a 15n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132397
PNG
((+)(R)-Bicyclo[2.2.1]hept-2-yl-(6,7-dimethoxy-quin...)
Show SMILES COc1cc2ncc(N[C@@H]3CC4CCC3C4)nc2cc1OC |THB:8:9:15:13.12|
Show InChI InChI=1S/C17H21N3O2/c1-21-15-7-13-14(8-16(15)22-2)20-17(9-18-13)19-12-6-10-3-4-11(12)5-10/h7-12H,3-6H2,1-2H3,(H,19,20)/t10?,11?,12-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3091-5 (2003)


BindingDB Entry DOI: 10.7270/Q2N8796B
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132406
PNG
(4-(6,7-Dimethoxy-quinoxalin-2-ylamino)-2-methyl-cy...)
Show SMILES COc1cc2ncc(N[C@@H]3CC[C@H](O)[C@@H](C)C3)nc2cc1OC
Show InChI InChI=1S/C17H23N3O3/c1-10-6-11(4-5-14(10)21)19-17-9-18-12-7-15(22-2)16(23-3)8-13(12)20-17/h7-11,14,21H,4-6H2,1-3H3,(H,19,20)/t10-,11+,14-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3097-100 (2003)


BindingDB Entry DOI: 10.7270/Q2HH6JGM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156750
PNG
(CHEMBL376506 | DEL-A, 5 | N-methoxy-4-methyl-3-(4-...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(nc(n2)N2CCNCC2)N(C)CC(C)(C)C)c1
Show InChI InChI=1S/C22H34N8O2/c1-15-7-8-16(18(31)28-32-6)13-17(15)24-19-25-20(29(5)14-22(2,3)4)27-21(26-19)30-11-9-23-10-12-30/h7-8,13,23H,9-12,14H2,1-6H3,(H,28,31)(H,24,25,26,27)
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n/an/a 18n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132392
PNG
((+/-)Bicyclo[2.2.1]hept-2-yl-(6,7-dimethoxy-quinox...)
Show SMILES COc1cc2ncc(NC3CC4CCC3C4)nc2cc1OC |THB:8:9:15:13.12|
Show InChI InChI=1S/C17H21N3O2/c1-21-15-7-13-14(8-16(15)22-2)20-17(9-18-13)19-12-6-10-3-4-11(12)5-10/h7-12H,3-6H2,1-2H3,(H,19,20)
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n/an/a 20n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3091-5 (2003)


BindingDB Entry DOI: 10.7270/Q2N8796B
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132405
PNG
(5-(6,7-Dimethoxy-quinoxalin-2-ylamino)-bicyclo[2.2...)
Show SMILES COc1cc2ncc(N[C@@H]3CC4CC3C[C@H]4O)nc2cc1OC |TLB:16:15:12:9.10,8:9:12:14.15|
Show InChI InChI=1S/C17H21N3O3/c1-22-15-6-12-13(7-16(15)23-2)20-17(8-18-12)19-11-4-10-3-9(11)5-14(10)21/h6-11,14,21H,3-5H2,1-2H3,(H,19,20)/t9?,10?,11-,14-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3097-100 (2003)


BindingDB Entry DOI: 10.7270/Q2HH6JGM
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50404045
PNG
(CHEMBL2112463)
Show SMILES COc1cc2ncc(O[C@H]3CC4CCC3C4)nc2cc1OC |r,THB:8:9:15:13.12|
Show InChI InChI=1S/C17H20N2O3/c1-20-15-7-12-13(8-16(15)21-2)19-17(9-18-12)22-14-6-10-3-4-11(14)5-10/h7-11,14H,3-6H2,1-2H3/t10?,11?,14-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3091-5 (2003)


BindingDB Entry DOI: 10.7270/Q2N8796B
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132409
PNG
(4-(6,7-Dimethoxy-quinoxalin-2-ylamino)-cyclohexane...)
Show SMILES COC(=O)C1CCC(CC1)Nc1cnc2cc(OC)c(OC)cc2n1 |(8.36,2.63,;7.03,3.39,;5.7,2.62,;5.71,1.09,;4.37,3.39,;4.36,4.92,;3.03,5.69,;1.71,4.92,;1.71,3.37,;3.03,2.62,;.38,5.68,;-.95,4.9,;-.95,3.35,;-2.28,2.57,;-3.62,3.34,;-4.95,2.57,;-6.27,3.34,;-7.62,2.57,;-7.62,1.04,;-6.27,4.89,;-7.62,5.67,;-8.95,4.89,;-4.95,5.67,;-3.62,4.89,;-2.3,5.67,)|
Show InChI InChI=1S/C18H23N3O4/c1-23-15-8-13-14(9-16(15)24-2)21-17(10-19-13)20-12-6-4-11(5-7-12)18(22)25-3/h8-12H,4-7H2,1-3H3,(H,20,21)
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n/an/a 28n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3097-100 (2003)


BindingDB Entry DOI: 10.7270/Q2HH6JGM
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132395
PNG
((6,7-Dimethoxy-quinoxalin-2-yl)-(3-methyl-cyclohex...)
Show SMILES COc1cc2ncc(NC3CCCC(C)C3)nc2cc1OC
Show InChI InChI=1S/C17H23N3O2/c1-11-5-4-6-12(7-11)19-17-10-18-13-8-15(21-2)16(22-3)9-14(13)20-17/h8-12H,4-7H2,1-3H3,(H,19,20)
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n/an/a 41n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3091-5 (2003)


BindingDB Entry DOI: 10.7270/Q2N8796B
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132395
PNG
((6,7-Dimethoxy-quinoxalin-2-yl)-(3-methyl-cyclohex...)
Show SMILES COc1cc2ncc(NC3CCCC(C)C3)nc2cc1OC
Show InChI InChI=1S/C17H23N3O2/c1-11-5-4-6-12(7-11)19-17-10-18-13-8-15(21-2)16(22-3)9-14(13)20-17/h8-12H,4-7H2,1-3H3,(H,19,20)
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n/an/a 41n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3097-100 (2003)


BindingDB Entry DOI: 10.7270/Q2HH6JGM
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132387
PNG
((7-Methoxy-quinoxalin-2-yl)-phenyl-amine | CHEMBL1...)
Show SMILES COc1ccc2ncc(Nc3ccccc3)nc2c1
Show InChI InChI=1S/C15H13N3O/c1-19-12-7-8-13-14(9-12)18-15(10-16-13)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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n/an/a 42n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3091-5 (2003)


BindingDB Entry DOI: 10.7270/Q2N8796B
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132409
PNG
(4-(6,7-Dimethoxy-quinoxalin-2-ylamino)-cyclohexane...)
Show SMILES COC(=O)C1CCC(CC1)Nc1cnc2cc(OC)c(OC)cc2n1 |(8.36,2.63,;7.03,3.39,;5.7,2.62,;5.71,1.09,;4.37,3.39,;4.36,4.92,;3.03,5.69,;1.71,4.92,;1.71,3.37,;3.03,2.62,;.38,5.68,;-.95,4.9,;-.95,3.35,;-2.28,2.57,;-3.62,3.34,;-4.95,2.57,;-6.27,3.34,;-7.62,2.57,;-7.62,1.04,;-6.27,4.89,;-7.62,5.67,;-8.95,4.89,;-4.95,5.67,;-3.62,4.89,;-2.3,5.67,)|
Show InChI InChI=1S/C18H23N3O4/c1-23-15-8-13-14(9-16(15)24-2)21-17(10-19-13)20-12-6-4-11(5-7-12)18(22)25-3/h8-12H,4-7H2,1-3H3,(H,20,21)
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n/an/a 49n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3097-100 (2003)


BindingDB Entry DOI: 10.7270/Q2HH6JGM
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132384
PNG
(2-Cyclohexyloxy-6,7-dimethoxy-quinoxaline | CHEMBL...)
Show SMILES COc1cc2ncc(OC3CCCCC3)nc2cc1OC
Show InChI InChI=1S/C16H20N2O3/c1-19-14-8-12-13(9-15(14)20-2)18-16(10-17-12)21-11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3
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n/an/a 65n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3091-5 (2003)


BindingDB Entry DOI: 10.7270/Q2N8796B
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132407
PNG
(4-(6,7-Dimethoxy-quinoxalin-2-ylamino)-cyclohexano...)
Show SMILES COc1cc2ncc(N[C@@H]3CC[C@H](O)CC3)nc2cc1OC |wD:9.8,12.12,(3.37,-6.65,;3.37,-5.12,;4.71,-4.35,;6.03,-5.12,;7.37,-4.35,;8.7,-5.12,;10.05,-4.33,;10.03,-2.79,;11.36,-2.01,;12.7,-2.78,;14.01,-2,;15.35,-2.77,;15.35,-4.31,;16.68,-5.07,;14.03,-5.08,;12.7,-4.31,;8.7,-2.03,;7.37,-2.8,;6.03,-2.03,;4.71,-2.81,;3.37,-2.03,;2.05,-2.8,)|
Show InChI InChI=1S/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19)/t10-,11+
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n/an/a 68n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3097-100 (2003)


BindingDB Entry DOI: 10.7270/Q2HH6JGM
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132391
PNG
(4-((R)-6,7-Dimethoxy-quinoxalin-2-ylamino)-cyclohe...)
Show SMILES COc1cc2ncc(N[C@H]3CC[C@H](O)CC3)nc2cc1OC |wU:12.12,wD:9.8,(-.13,-6.56,;-.13,-5.02,;1.2,-4.25,;2.53,-5.02,;3.88,-4.23,;5.21,-5,;6.54,-4.23,;6.54,-2.69,;7.85,-1.9,;9.2,-2.67,;9.2,-4.21,;10.53,-4.98,;11.86,-4.21,;13.19,-4.98,;11.86,-2.67,;10.53,-1.9,;5.19,-1.92,;3.88,-2.69,;2.53,-1.92,;1.2,-2.71,;-.13,-1.94,;-.13,-.4,)|
Show InChI InChI=1S/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19)/t10-,11-
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n/an/a 76n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3097-100 (2003)


BindingDB Entry DOI: 10.7270/Q2HH6JGM
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132391
PNG
(4-((R)-6,7-Dimethoxy-quinoxalin-2-ylamino)-cyclohe...)
Show SMILES COc1cc2ncc(N[C@H]3CC[C@H](O)CC3)nc2cc1OC |wU:12.12,wD:9.8,(-.13,-6.56,;-.13,-5.02,;1.2,-4.25,;2.53,-5.02,;3.88,-4.23,;5.21,-5,;6.54,-4.23,;6.54,-2.69,;7.85,-1.9,;9.2,-2.67,;9.2,-4.21,;10.53,-4.98,;11.86,-4.21,;13.19,-4.98,;11.86,-2.67,;10.53,-1.9,;5.19,-1.92,;3.88,-2.69,;2.53,-1.92,;1.2,-2.71,;-.13,-1.94,;-.13,-.4,)|
Show InChI InChI=1S/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19)/t10-,11-
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n/an/a 76n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3091-5 (2003)


BindingDB Entry DOI: 10.7270/Q2N8796B
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50132401
PNG
(Benzyl-(6,7-dimethoxy-quinoxalin-2-yl)-amine | CHE...)
Show SMILES COc1cc2ncc(NCc3ccccc3)nc2cc1OC
Show InChI InChI=1S/C17H17N3O2/c1-21-15-8-13-14(9-16(15)22-2)20-17(11-18-13)19-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,20)
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n/an/a 92n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor


Bioorg Med Chem Lett 13: 3091-5 (2003)


BindingDB Entry DOI: 10.7270/Q2N8796B
More data for this
Ligand-Target Pair
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