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Compile Data Set for Download or QSAR

Found 51 hits with Last Name = 'benjamin' 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
PDB
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Article
PubMed
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
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
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))
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
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
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
Aurora kinase A


(Homo sapiens (Human))
BDBM36470
PNG
(2-(4-(3,4-Dimethoxyphenylamino)-6-(quinolin-6-ylam...)
Show SMILES COc1ccc(Nc2nc(NC(Cc3c[nH]c4ncccc34)C(N)=O)nc(Nc3ccc4ncccc4c3)n2)cc1OC
Show InChI InChI=1S/C30H28N10O3/c1-42-24-10-8-20(15-25(24)43-2)36-29-38-28(35-19-7-9-22-17(13-19)5-3-11-32-22)39-30(40-29)37-23(26(31)41)14-18-16-34-27-21(18)6-4-12-33-27/h3-13,15-16,23H,14H2,1-2H3,(H2,31,41)(H,33,34)(H3,35,36,37,38,39,40)
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n/an/a 270n/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 combination...


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
Aurora kinase A


(Homo sapiens (Human))
BDBM36466
PNG
(DEL-A, 7 | N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)et...)
Show SMILES CCCCN(C)c1nc(NCCc2c[nH]c3ncccc23)nc(NCCc2ccccc2OC)n1
Show InChI InChI=1S/C26H34N8O/c1-4-5-17-34(2)26-32-24(28-15-12-19-9-6-7-11-22(19)35-3)31-25(33-26)29-16-13-20-18-30-23-21(20)10-8-14-27-23/h6-11,14,18H,4-5,12-13,15-17H2,1-3H3,(H,27,30)(H2,28,29,31,32,33)
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n/an/a 1.20E+3n/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 combination...


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
Aurora kinase A


(Homo sapiens (Human))
BDBM36469
PNG
(DEL-A, 10 | N2-(3,4-Dimethoxyphenyl)-N4-(2-fluorop...)
Show SMILES COc1cc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)ccc1C
Show InChI InChI=1S/C28H26FN7O/c1-18-9-10-22(17-25(18)37-2)33-28-35-26(31-15-13-19-6-3-4-8-23(19)29)34-27(36-28)32-21-11-12-24-20(16-21)7-5-14-30-24/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)
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n/an/a 2.10E+3n/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 combination...


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
Aurora kinase A


(Homo sapiens (Human))
BDBM36468
PNG
(2-(4-(2-Methoxyphenethylamino)-6-(quinolin-6-ylami...)
Show SMILES COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(Nc2ccc3ncccc3c2)n1
Show InChI InChI=1S/C31H30N10O2/c1-43-26-9-3-2-6-19(26)12-15-35-29-39-30(37-22-10-11-24-20(16-22)7-4-13-33-24)41-31(40-29)38-25(27(32)42)17-21-18-36-28-23(21)8-5-14-34-28/h2-11,13-14,16,18,25H,12,15,17H2,1H3,(H2,32,42)(H,34,36)(H3,35,37,38,39,40,41)
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n/an/a 3.70E+3n/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 combination...


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
Aurora kinase A


(Homo sapiens (Human))
BDBM36465
PNG
(2-(4-(Butyl(methyl)amino)-6-(2-methoxyphenethylami...)
Show SMILES CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1
Show InChI InChI=1S/C27H35N9O2/c1-4-5-15-36(2)27-34-25(30-14-12-18-9-6-7-11-22(18)38-3)33-26(35-27)32-21(23(28)37)16-19-17-31-24-20(19)10-8-13-29-24/h6-11,13,17,21H,4-5,12,14-16H2,1-3H3,(H2,28,37)(H,29,31)(H2,30,32,33,34,35)
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n/an/a 3.80E+3n/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 combination...


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
Aurora kinase A


(Homo sapiens (Human))
BDBM36471
PNG
(DEL-A, 12 | N2-(2-Methoxyphenethyl)-N4-methyl-N6-(...)
Show SMILES CNc1nc(NCCc2ccccc2OC)nc(Nc2ccc3ncccc3c2)n1
Show InChI InChI=1S/C22H23N7O/c1-23-20-27-21(25-13-11-15-6-3-4-8-19(15)30-2)29-22(28-20)26-17-9-10-18-16(14-17)7-5-12-24-18/h3-10,12,14H,11,13H2,1-2H3,(H3,23,25,26,27,28,29)
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n/an/a 5.10E+3n/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 combination...


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
Aurora kinase A


(Homo sapiens (Human))
BDBM36467
PNG
(2-(4-(2-Methoxyphenethylamino)-6-(methyl((S)-1-phe...)
Show SMILES COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(n1)N(C)[C@@H](C)c1ccccc1
Show InChI InChI=1S/C31H35N9O2/c1-20(21-10-5-4-6-11-21)40(2)31-38-29(34-17-15-22-12-7-8-14-26(22)42-3)37-30(39-31)36-25(27(32)41)18-23-19-35-28-24(23)13-9-16-33-28/h4-14,16,19-20,25H,15,17-18H2,1-3H3,(H2,32,41)(H,33,35)(H2,34,36,37,38,39)/t20-,25?/m0/s1
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n/an/a 6.30E+3n/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 combination...


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
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50088521
PNG
(CHEMBL3527219)
Show SMILES [H][C@@]1(C[C@H]2O[C@]2(C)[C@@]2([H])[C@H](OC)[C@@H](CC[C@]22CO2)OC(=O)N[C@@H](C(N)=O)C(C)(C)O)OC1(C)C |r|
Show InChI InChI=1/C22H36N2O8/c1-19(2,27)16(17(23)25)24-18(26)30-11-7-8-22(10-29-22)15(14(11)28-6)21(5)13(32-21)9-12-20(3,4)31-12/h11-16,27H,7-10H2,1-6H3,(H2,23,25)(H,24,26)/t11-,12+,13-,14-,15-,16+,21+,22+/s2
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n/an/an/an/a 12n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay


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))
BDBM36472
PNG
((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...)
Show SMILES CNC(=O)[C@H](Cc1ccc2OC(C)(C)OCc2c1)Nc1nc(NCC(C)C)nc(n1)-n1cnc2cc(ccc12)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C38H43N9O4/c1-23(2)20-40-35-43-36(42-29(33(48)39-5)18-24-12-15-32-27(17-24)21-50-38(3,4)51-32)45-37(44-35)47-22-41-28-19-26(13-14-31(28)47)34(49)46-16-8-10-25-9-6-7-11-30(25)46/h6-7,9,11-15,17,19,22-23,29H,8,10,16,18,20-21H2,1-5H3,(H,39,48)(H2,40,42,43,44,45)/t29-/m0/s1
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n/an/an/an/a 250n/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))
BDBM36473
PNG
((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...)
Show SMILES CCOc1nc(N[C@@H](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)-n1cnc2cc(ccc12)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-19-24(13-14-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1
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n/an/an/an/a 2.70E+3n/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))
BDBM36474
PNG
((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...)
Show SMILES CCOc1nc(N[C@@H](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)-n1cnc2ccc(cc12)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-14-13-24(19-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1
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n/an/an/an/a<8n/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
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36475
PNG
((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...)
Show SMILES CNC(=O)[C@H](Cc1ccc2OC(C)(C)OCc2c1)Nc1nc(nc(=O)[nH]1)-n1cnc2cc(ccc12)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C34H34N8O5/c1-34(2)46-18-23-15-20(10-13-28(23)47-34)16-25(29(43)35-3)37-31-38-32(40-33(45)39-31)42-19-36-24-17-22(11-12-27(24)42)30(44)41-14-6-8-21-7-4-5-9-26(21)41/h4-5,7,9-13,15,17,19,25H,6,8,14,16,18H2,1-3H3,(H,35,43)(H2,37,38,39,40,45)/t25-/m0/s1
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n/an/an/an/a 5.20E+3n/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
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50088522
PNG
(CHEMBL3527218)
Show SMILES [H][C@]1(C[C@H]2O[C@]2(C)[C@@]2([H])[C@H](OC)[C@@H](CC[C@]22CO2)OC(=O)N[C@@H](C(N)=O)C(C)(C)O)OC1(C)C |r|
Show InChI InChI=1/C22H36N2O8/c1-19(2,27)16(17(23)25)24-18(26)30-11-7-8-22(10-29-22)15(14(11)28-6)21(5)13(32-21)9-12-20(3,4)31-12/h11-16,27H,7-10H2,1-6H3,(H2,23,25)(H,24,26)/t11-,12-,13-,14-,15-,16+,21+,22+/s2
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n/an/an/an/a 8.80n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay


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
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50088523
PNG
(CHEMBL3527383)
Show SMILES [H][C@@]1([C@H](OC)[C@@H](CC[C@]11CO1)OC(=O)N[C@H](C(C)C)C(N)=O)[C@@]1(C)O[C@@H]1C\C=C(/C)CO |r|
Show InChI InChI=1/C22H36N2O7/c1-12(2)16(19(23)26)24-20(27)30-14-8-9-22(11-29-22)18(17(14)28-5)21(4)15(31-21)7-6-13(3)10-25/h6,12,14-18,25H,7-11H2,1-5H3,(H2,23,26)(H,24,27)/b13-6+/t14-,15-,16-,17-,18-,21+,22+/s2
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n/an/an/an/a 7.10n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay


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))
BDBM36476
PNG
((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...)
Show SMILES CNC(=O)[C@H](Cc1ccc2OC(C)(C)OCc2c1)Nc1nc(nc(=O)[nH]1)-n1cnc2ccc(cc12)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C34H34N8O5/c1-34(2)46-18-23-15-20(10-13-28(23)47-34)16-25(29(43)35-3)37-31-38-32(40-33(45)39-31)42-19-36-24-12-11-22(17-27(24)42)30(44)41-14-6-8-21-7-4-5-9-26(21)41/h4-5,7,9-13,15,17,19,25H,6,8,14,16,18H2,1-3H3,(H,35,43)(H2,37,38,39,40,45)/t25-/m0/s1
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n/an/an/an/a<7n/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
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50088524
PNG
(CHEMBL3527328)
Show SMILES [H][C@@]1(C[C@H]2O[C@]2(C)[C@@]2([H])[C@H](OC)[C@@H](CC[C@]22CO2)OC(=O)N[C@H](C(C)C)C(N)=O)OC1(C)C |r|
Show InChI InChI=1/C22H36N2O7/c1-11(2)15(18(23)25)24-19(26)29-12-7-8-22(10-28-22)17(16(12)27-6)21(5)14(31-21)9-13-20(3,4)30-13/h11-17H,7-10H2,1-6H3,(H2,23,25)(H,24,26)/t12-,13+,14-,15-,16-,17-,21+,22+/s2
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n/an/an/an/a 6.5n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay


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
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50088526
PNG
(CHEMBL3527591)
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](-[#7])=O)C([#6])([#6])[#8])[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O7/c1-12(2)7-8-14-21(5,31-14)16-15(28-6)13(9-10-22(16)11-29-22)30-19(26)24-17(18(23)25)20(3,4)27/h7,13-17,27H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t13-,14-,15-,16-,17+,21+,22+/s2
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n/an/an/an/a 0.300n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay


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
Microtubule-associated protein 2


(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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n/an/an/an/a 0.0950n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay


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
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