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Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'shane' and Initial = 'b'   
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
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50018235
PNG
(5-Amino-2-{4-[(2,4-diamino-5-chloro-quinazolin-6-y...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H24ClN7O3/c22-17-12(5-8-14-16(17)18(24)29-21(25)28-14)10-26-13-6-3-11(4-7-13)19(30)27-15(20(31)32)2-1-9-23/h3-8,15,26H,1-2,9-10,23H2,(H,27,30)(H,31,32)(H4,24,25,28,29)
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1.70n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase


J Med Chem 32: 1559-65 (1989)


BindingDB Entry DOI: 10.7270/Q22806MJ
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50002472
PNG
(5-Amino-2-{4-[(2-amino-5-chloro-4-oxo-3,4-dihydro-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)[nH]c(=O)c3c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H23ClN6O4/c22-17-12(5-8-14-16(17)19(30)28-21(24)27-14)10-25-13-6-3-11(4-7-13)18(29)26-15(20(31)32)2-1-9-23/h3-8,15,25H,1-2,9-10,23H2,(H,26,29)(H,31,32)(H3,24,27,28,30)
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8.30n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 4078-85 (1992)


BindingDB Entry DOI: 10.7270/Q26M35S6
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50002472
PNG
(5-Amino-2-{4-[(2-amino-5-chloro-4-oxo-3,4-dihydro-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)[nH]c(=O)c3c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H23ClN6O4/c22-17-12(5-8-14-16(17)19(30)28-21(24)27-14)10-25-13-6-3-11(4-7-13)18(29)26-15(20(31)32)2-1-9-23/h3-8,15,25H,1-2,9-10,23H2,(H,26,29)(H,31,32)(H3,24,27,28,30)
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8.30n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase


J Med Chem 32: 1559-65 (1989)


BindingDB Entry DOI: 10.7270/Q22806MJ
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50003467
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-5-trifluoromethyl-3,4...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)[nH]c(=O)c3c2C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C22H23F3N6O4/c23-22(24,25)17-12(5-8-14-16(17)19(33)31-21(27)30-14)10-28-13-6-3-11(4-7-13)18(32)29-15(20(34)35)2-1-9-26/h3-8,15,28H,1-2,9-10,26H2,(H,29,32)(H,34,35)(H3,27,30,31,33)
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8.80n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 4078-85 (1992)


BindingDB Entry DOI: 10.7270/Q26M35S6
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50003471
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-5-trifluoromethyl-3,4...)
Show SMILES NCCCC(NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C22H23F3N6O4/c23-22(24,25)17-14(8-7-13-16(17)19(33)31-21(27)30-13)28-10-11-3-5-12(6-4-11)18(32)29-15(20(34)35)2-1-9-26/h3-8,15,28H,1-2,9-10,26H2,(H,29,32)(H,34,35)(H3,27,30,31,33)
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11n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 4078-85 (1992)


BindingDB Entry DOI: 10.7270/Q26M35S6
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50003470
PNG
(5-Amino-2-{4-[(5-fluoro-2-methyl-4-oxo-3,4-dihydro...)
Show SMILES Cc1nc2ccc(NCc3ccc(cc3)C(=O)NC(CCCN)C(O)=O)c(F)c2c(=O)[nH]1
Show InChI InChI=1S/C22H24FN5O4/c1-12-26-15-8-9-16(19(23)18(15)21(30)27-12)25-11-13-4-6-14(7-5-13)20(29)28-17(22(31)32)3-2-10-24/h4-9,17,25H,2-3,10-11,24H2,1H3,(H,28,29)(H,31,32)(H,26,27,30)
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150n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 4078-85 (1992)


BindingDB Entry DOI: 10.7270/Q26M35S6
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50018236
PNG
(5-Amino-2-[4-(4-oxo-3,4-dihydro-quinazolin-6-ylmet...)
Show SMILES NCCCC(NC(=O)c1ccc(SCc2ccc3nc[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H22N4O4S/c22-9-1-2-18(21(28)29)25-19(26)14-4-6-15(7-5-14)30-11-13-3-8-17-16(10-13)20(27)24-12-23-17/h3-8,10,12,18H,1-2,9,11,22H2,(H,25,26)(H,28,29)(H,23,24,27)
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420n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase


J Med Chem 32: 1559-65 (1989)


BindingDB Entry DOI: 10.7270/Q22806MJ
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50003468
PNG
(5-Amino-2-{4-[(2-amino-5-chloro-4-oxo-3,4-dihydro-...)
Show SMILES NCCCC(NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H23ClN6O4/c22-17-14(8-7-13-16(17)19(30)28-21(24)27-13)25-10-11-3-5-12(6-4-11)18(29)26-15(20(31)32)2-1-9-23/h3-8,15,25H,1-2,9-10,23H2,(H,26,29)(H,31,32)(H3,24,27,28,30)
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500n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 4078-85 (1992)


BindingDB Entry DOI: 10.7270/Q26M35S6
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50003469
PNG
(5-Amino-2-{4-[(2-amino-5-fluoro-4-oxo-3,4-dihydro-...)
Show SMILES NCCCC(NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2F)cc1)C(O)=O
Show InChI InChI=1S/C21H23FN6O4/c22-17-14(8-7-13-16(17)19(30)28-21(24)27-13)25-10-11-3-5-12(6-4-11)18(29)26-15(20(31)32)2-1-9-23/h3-8,15,25H,1-2,9-10,23H2,(H,26,29)(H,31,32)(H3,24,27,28,30)
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900n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 4078-85 (1992)


BindingDB Entry DOI: 10.7270/Q26M35S6
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50018232
PNG
(5-Amino-2-[4-(4-oxo-3,4-dihydro-quinazolin-6-ylmet...)
Show SMILES NCCCC(NC(=O)c1ccc(OCc2ccc3nc[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H22N4O5/c22-9-1-2-18(21(28)29)25-19(26)14-4-6-15(7-5-14)30-11-13-3-8-17-16(10-13)20(27)24-12-23-17/h3-8,10,12,18H,1-2,9,11,22H2,(H,25,26)(H,28,29)(H,23,24,27)
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1.20E+3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase


J Med Chem 32: 1559-65 (1989)


BindingDB Entry DOI: 10.7270/Q22806MJ
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50018234
PNG
(5-Amino-2-[4-(2-amino-4-oxo-3,4-dihydro-quinazolin...)
Show SMILES NCCCC(NC(=O)c1ccc(SCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H23N5O4S/c22-9-1-2-17(20(29)30)24-18(27)13-4-6-14(7-5-13)31-11-12-3-8-16-15(10-12)19(28)26-21(23)25-16/h3-8,10,17H,1-2,9,11,22H2,(H,24,27)(H,29,30)(H3,23,25,26,28)
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2.80E+3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase


J Med Chem 32: 1559-65 (1989)


BindingDB Entry DOI: 10.7270/Q22806MJ
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50002473
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-pteridin-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)
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5.90E+3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity of the compound for hog liver Folyl-polyglutamate synthase was evaluated


J Med Chem 32: 1559-65 (1989)


BindingDB Entry DOI: 10.7270/Q22806MJ
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50002473
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-pteridin-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)
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5.90E+3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 4078-85 (1992)


BindingDB Entry DOI: 10.7270/Q26M35S6
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))
BDBM50018233
PNG
(5-Amino-2-[4-(2-amino-4-oxo-3,4-dihydro-quinazolin...)
Show SMILES NCCCC(NC(=O)c1ccc(OCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H23N5O5/c22-9-1-2-17(20(29)30)24-18(27)13-4-6-14(7-5-13)31-11-12-3-8-16-15(10-12)19(28)26-21(23)25-16/h3-8,10,17H,1-2,9,11,22H2,(H,24,27)(H,29,30)(H3,23,25,26,28)
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5.90E+3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase


J Med Chem 32: 1559-65 (1989)


BindingDB Entry DOI: 10.7270/Q22806MJ
More data for this
Ligand-Target Pair
Neurotensin receptor type 2


(Rattus norvegicus)
BDBM50322368
PNG
((S)-5-((S)-1-((S)-2-((S)-1-((S)-1-((S)-1-carboxy-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)CCC[N+](C)(C)C)C(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C41H69N9O8/c1-25(2)23-31(39(57)58)47-37(55)33(41(4,5)6)48-35(53)30(24-27-16-18-28(51)19-17-27)46-36(54)32-15-11-21-49(32)38(56)29(14-10-20-44-40(42)43)45-34(52)26(3)13-12-22-50(7,8)9/h16-19,25-26,29-33H,10-15,20-24H2,1-9H3,(H9-,42,43,44,45,46,47,48,51,52,53,54,55,57,58)/p+1/t26-,29-,30-,31-,32-,33+/m0/s1
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n/an/an/a 23n/an/an/an/an/a



Medical University of South Carolina Campus

Curated by ChEMBL


Assay Description
Displacement of [125I]NT from rat NTR2 by gamma counting


J Med Chem 53: 4623-32 (2010)


Article DOI: 10.1021/jm100092s
BindingDB Entry DOI: 10.7270/Q2DF6RDK
More data for this
Ligand-Target Pair
Neurotensin receptor type 2


(Homo sapiens (Human))
BDBM50322368
PNG
((S)-5-((S)-1-((S)-2-((S)-1-((S)-1-((S)-1-carboxy-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)CCC[N+](C)(C)C)C(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C41H69N9O8/c1-25(2)23-31(39(57)58)47-37(55)33(41(4,5)6)48-35(53)30(24-27-16-18-28(51)19-17-27)46-36(54)32-15-11-21-49(32)38(56)29(14-10-20-44-40(42)43)45-34(52)26(3)13-12-22-50(7,8)9/h16-19,25-26,29-33H,10-15,20-24H2,1-9H3,(H9-,42,43,44,45,46,47,48,51,52,53,54,55,57,58)/p+1/t26-,29-,30-,31-,32-,33+/m0/s1
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n/an/an/an/a 54n/an/an/an/a



Medical University of South Carolina Campus

Curated by ChEMBL


Assay Description
Binding affinity to human NTR2 by gamma counting


J Med Chem 53: 4623-32 (2010)


Article DOI: 10.1021/jm100092s
BindingDB Entry DOI: 10.7270/Q2DF6RDK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Rattus norvegicus)
BDBM50322368
PNG
((S)-5-((S)-1-((S)-2-((S)-1-((S)-1-((S)-1-carboxy-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)CCC[N+](C)(C)C)C(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C41H69N9O8/c1-25(2)23-31(39(57)58)47-37(55)33(41(4,5)6)48-35(53)30(24-27-16-18-28(51)19-17-27)46-36(54)32-15-11-21-49(32)38(56)29(14-10-20-44-40(42)43)45-34(52)26(3)13-12-22-50(7,8)9/h16-19,25-26,29-33H,10-15,20-24H2,1-9H3,(H9-,42,43,44,45,46,47,48,51,52,53,54,55,57,58)/p+1/t26-,29-,30-,31-,32-,33+/m0/s1
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n/an/an/an/a 28n/an/an/an/a



Medical University of South Carolina Campus

Curated by ChEMBL


Assay Description
Agonist activity at rat NTR1 expressed in LTK cells assessed as calcium mobilization


J Med Chem 53: 4623-32 (2010)


Article DOI: 10.1021/jm100092s
BindingDB Entry DOI: 10.7270/Q2DF6RDK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50322368
PNG
((S)-5-((S)-1-((S)-2-((S)-1-((S)-1-((S)-1-carboxy-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)CCC[N+](C)(C)C)C(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C41H69N9O8/c1-25(2)23-31(39(57)58)47-37(55)33(41(4,5)6)48-35(53)30(24-27-16-18-28(51)19-17-27)46-36(54)32-15-11-21-49(32)38(56)29(14-10-20-44-40(42)43)45-34(52)26(3)13-12-22-50(7,8)9/h16-19,25-26,29-33H,10-15,20-24H2,1-9H3,(H9-,42,43,44,45,46,47,48,51,52,53,54,55,57,58)/p+1/t26-,29-,30-,31-,32-,33+/m0/s1
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Article
PubMed
n/an/an/an/a 11n/an/an/an/a



Medical University of South Carolina Campus

Curated by ChEMBL


Assay Description
Binding affinity to human NTR1 by gamma counting


J Med Chem 53: 4623-32 (2010)


Article DOI: 10.1021/jm100092s
BindingDB Entry DOI: 10.7270/Q2DF6RDK
More data for this
Ligand-Target Pair