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Compile Data Set for Download or QSAR

Found 68839 hits with Last Name = 'ow' and Initial = 'a'   
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
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50011320
PNG
(CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
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 0n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM

J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50068813
PNG
(CHEMBL149962 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C28H28N8O6/c29-22-20-12-15(14-33-23(20)36-28(30)35-22)13-32-17-9-7-16(8-10-17)24(37)34-21(27(41)42)6-3-11-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-10,12,14,21,32H,3,6,11,13H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,33,35,36)
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 0n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM

J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50068812
PNG
(CHEMBL146917 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-c...)
Show SMILES Nc1nc(N)c2c(Cl)c(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H28ClN7O6/c30-23-16(9-12-20-22(23)24(31)37-29(32)36-20)14-34-17-10-7-15(8-11-17)25(38)35-21(28(42)43)6-3-13-33-26(39)18-4-1-2-5-19(18)27(40)41/h1-2,4-5,7-12,21,34H,3,6,13-14H2,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
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 0n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM

J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50068810
PNG
(CHEMBL149164 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C28H28N8O6/c29-23-22-20(35-28(30)36-23)12-11-17(33-22)14-32-16-9-7-15(8-10-16)24(37)34-21(27(41)42)6-3-13-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-12,21,32H,3,6,13-14H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,35,36)
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 0n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM

J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50068811
PNG
(CHEMBL149218 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)ccc2nc(N)nc(N)c12
Show InChI InChI=1S/C30H31N7O6/c1-16-18(10-13-22-24(16)25(31)37-30(32)36-22)15-34-19-11-8-17(9-12-19)26(38)35-23(29(42)43)7-4-14-33-27(39)20-5-2-3-6-21(20)28(40)41/h2-3,5-6,8-13,23,34H,4,7,14-15H2,1H3,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
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 0n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM

J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50068808
PNG
(CHEMBL297088 | N-(4-Carboxy-4-{4-[(2,4-diamino-qui...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)
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 0n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM

J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50068809
PNG
(CHEMBL150607 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C29H30N8O6/c1-15-17(14-34-24-22(15)23(30)36-29(31)37-24)13-33-18-10-8-16(9-11-18)25(38)35-21(28(42)43)7-4-12-32-26(39)19-5-2-3-6-20(19)27(40)41/h2-3,5-6,8-11,14,21,33H,4,7,12-13H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,34,36,37)
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 0n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM

J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50068808
PNG
(CHEMBL297088 | N-(4-Carboxy-4-{4-[(2,4-diamino-qui...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)
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 0.0000140n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase

J Med Chem 45: 1690-6 (2002)


BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433523
PNG
(US10562853, Compound 44)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2cccc3[nH]ccc23)CC1
Show InChI InChI=1S/C23H24ClF2N3O2/c24-18-14-16(4-5-19(18)25)22(30)29-11-7-23(26,8-12-29)15-27-10-13-31-21-3-1-2-20-17(21)6-9-28-20/h1-6,9,14,27-28H,7-8,10-13,15H2
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 0.000158n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433523
PNG
(US10562853, Compound 44)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2cccc3[nH]ccc23)CC1
Show InChI InChI=1S/C23H24ClF2N3O2/c24-18-14-16(4-5-19(18)25)22(30)29-11-7-23(26,8-12-29)15-27-10-13-31-21-3-1-2-20-17(21)6-9-28-20/h1-6,9,14,27-28H,7-8,10-13,15H2
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 0.000158n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433523
PNG
(US10562853, Compound 44)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2cccc3[nH]ccc23)CC1
Show InChI InChI=1S/C23H24ClF2N3O2/c24-18-14-16(4-5-19(18)25)22(30)29-11-7-23(26,8-12-29)15-27-10-13-31-21-3-1-2-20-17(21)6-9-28-20/h1-6,9,14,27-28H,7-8,10-13,15H2
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 0.000158n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433523
PNG
(US10562853, Compound 44)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2cccc3[nH]ccc23)CC1
Show InChI InChI=1S/C23H24ClF2N3O2/c24-18-14-16(4-5-19(18)25)22(30)29-11-7-23(26,8-12-29)15-27-10-13-31-21-3-1-2-20-17(21)6-9-28-20/h1-6,9,14,27-28H,7-8,10-13,15H2
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 0.000158n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50111552
PNG
(CHEMBL297558 | N-(4-Carboxy-4-{4-[2-(6,8-diamino-n...)
Show SMILES Nc1cc(N)c2cc(CCc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2c1
Show InChI InChI=1S/C32H32N4O6/c33-23-17-22-14-11-20(16-26(22)27(34)18-23)8-7-19-9-12-21(13-10-19)29(37)36-28(32(41)42)6-3-15-35-30(38)24-4-1-2-5-25(24)31(39)40/h1-2,4-5,9-14,16-18,28H,3,6-8,15,33-34H2,(H,35,38)(H,36,37)(H,39,40)(H,41,42)
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 0.000210n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase

J Med Chem 45: 1690-6 (2002)


BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50111550
PNG
(CHEMBL296545 | N-(4-Carboxy-4-{4-[(6,8-diamino-qui...)
Show SMILES Nc1cc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2c1
Show InChI InChI=1S/C29H29N7O6/c30-17-12-22(31)25-24(13-17)34-15-19(35-25)14-33-18-9-7-16(8-10-18)26(37)36-23(29(41)42)6-3-11-32-27(38)20-4-1-2-5-21(20)28(39)40/h1-2,4-5,7-10,12-13,15,23,33H,3,6,11,14,30-31H2,(H,32,38)(H,36,37)(H,39,40)(H,41,42)
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 0.000330n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase

J Med Chem 45: 1690-6 (2002)


BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50111549
PNG
(CHEMBL47689 | N-(4-Carboxy-4-{4-[2-(6,8-diamino-qu...)
Show SMILES Nc1cc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2c1
Show InChI InChI=1S/C30H30N6O6/c31-19-14-23(32)26-25(15-19)34-16-20(35-26)12-9-17-7-10-18(11-8-17)27(37)36-24(30(41)42)6-3-13-33-28(38)21-4-1-2-5-22(21)29(39)40/h1-2,4-5,7-8,10-11,14-16,24H,3,6,9,12-13,31-32H2,(H,33,38)(H,36,37)(H,39,40)(H,41,42)
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 0.000350n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase

J Med Chem 45: 1690-6 (2002)


BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50111548
PNG
(CHEMBL47919 | N-(4-Carboxy-4-{4-[1-(6,8-diamino-qu...)
Show SMILES Nc1cc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2c1
Show InChI InChI=1S/C33H32N6O6/c1-2-6-21(15-23-18-37-28-17-22(34)16-26(35)29(28)38-23)19-10-12-20(13-11-19)30(40)39-27(33(44)45)9-5-14-36-31(41)24-7-3-4-8-25(24)32(42)43/h1,3-4,7-8,10-13,16-18,21,27H,5-6,9,14-15,34-35H2,(H,36,41)(H,39,40)(H,42,43)(H,44,45)
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 0.000600n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase

J Med Chem 45: 1690-6 (2002)


BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50111551
PNG
(CHEMBL295859 | N-(4-Carboxy-4-{4-[1-(6,8-diamino-q...)
Show SMILES CCC(Cc1cnc2cc(N)cc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCNC(=O)c1ccccc1C(O)=O)C(O)=O
Show InChI InChI=1S/C32H34N6O6/c1-2-18(14-22-17-36-27-16-21(33)15-25(34)28(27)37-22)19-9-11-20(12-10-19)29(39)38-26(32(43)44)8-5-13-35-30(40)23-6-3-4-7-24(23)31(41)42/h3-4,6-7,9-12,15-18,26H,2,5,8,13-14,33-34H2,1H3,(H,35,40)(H,38,39)(H,41,42)(H,43,44)
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 0.000620n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase

J Med Chem 45: 1690-6 (2002)


BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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 0.00120n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Wild-type human DHFR

J Med Chem 38: 745-52 (1995)


BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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 0.00400n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM

J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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 0.00500n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM

J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50590042
PNG
(CHEMBL5175981)
Show SMILES [H][C@]12CSc3nnc(SC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c1CCC2C(COC(=O)NCCN)C2CCc31 |r|
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>0.00549n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00793
BindingDB Entry DOI: 10.7270/Q20C50R5
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))		BDBM50135920
PNG
(2-Amino-7-(3-hydroxy-4-hydroxymethyl-pyrrolidin-1-...)
Show SMILES Nc1nc2c(CN3CC(O)[C@@H](CO)C3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C12H17N5O3/c13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17/h1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20)/t7-,8?/m1/s1
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 0.00680n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Dissociation constant against Human Purine Nucleoside Phosphorylase was reported

J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433537
PNG
(US10562853, Compound 60)
Show SMILES CC1(C)Cc2cccc(OCCNCC3(F)CCN(CC3)C(=O)c3ccc(F)c(Cl)c3)c2O1
Show InChI InChI=1S/C25H29ClF2N2O3/c1-24(2)15-18-4-3-5-21(22(18)33-24)32-13-10-29-16-25(28)8-11-30(12-9-25)23(31)17-6-7-20(27)19(26)14-17/h3-7,14,29H,8-13,15-16H2,1-2H3
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 0.00851n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433537
PNG
(US10562853, Compound 60)
Show SMILES CC1(C)Cc2cccc(OCCNCC3(F)CCN(CC3)C(=O)c3ccc(F)c(Cl)c3)c2O1
Show InChI InChI=1S/C25H29ClF2N2O3/c1-24(2)15-18-4-3-5-21(22(18)33-24)32-13-10-29-16-25(28)8-11-30(12-9-25)23(31)17-6-7-20(27)19(26)14-17/h3-7,14,29H,8-13,15-16H2,1-2H3
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 0.00851n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433537
PNG
(US10562853, Compound 60)
Show SMILES CC1(C)Cc2cccc(OCCNCC3(F)CCN(CC3)C(=O)c3ccc(F)c(Cl)c3)c2O1
Show InChI InChI=1S/C25H29ClF2N2O3/c1-24(2)15-18-4-3-5-21(22(18)33-24)32-13-10-29-16-25(28)8-11-30(12-9-25)23(31)17-6-7-20(27)19(26)14-17/h3-7,14,29H,8-13,15-16H2,1-2H3
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 0.00851n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433537
PNG
(US10562853, Compound 60)
Show SMILES CC1(C)Cc2cccc(OCCNCC3(F)CCN(CC3)C(=O)c3ccc(F)c(Cl)c3)c2O1
Show InChI InChI=1S/C25H29ClF2N2O3/c1-24(2)15-18-4-3-5-21(22(18)33-24)32-13-10-29-16-25(28)8-11-30(12-9-25)23(31)17-6-7-20(27)19(26)14-17/h3-7,14,29H,8-13,15-16H2,1-2H3
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 0.00851n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095105
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O8S2/c1-2-19-40(32,33)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(38-17-18-39-29)22-3-5-25(6-4-22)41(34,35)26-7-8-27-28(20-26)37-21-36-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.0100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Galanin receptor type 1


(RAT)		BDBM50273370
PNG
(CHEMBL503473 | GWTLNSAGYLLGPPPGFSPFR-CONH2 | Galan...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |r,wU:106.112,4.4,8.12,32.33,37.40,43.48,51.56,63.76,wD:149.157,138.145,134.142,125.131,114.119,99.104,92.96,16.25,59.60,79.83,(16.53,-9.13,;15.19,-9.9,;15.2,-11.44,;13.86,-9.13,;12.52,-9.9,;11.19,-9.13,;11.19,-7.59,;12.53,-6.82,;9.86,-6.82,;9.86,-5.28,;11.2,-4.51,;12.52,-5.28,;11.2,-2.97,;8.13,-7.82,;6.39,-6.82,;6.39,-5.28,;4.66,-7.83,;4.66,-9.36,;5.99,-10.13,;5.99,-11.67,;7.32,-12.44,;8.66,-11.67,;9.99,-12.44,;8.66,-10.13,;7.33,-9.36,;2.92,-6.82,;2.92,-5.28,;4.26,-4.52,;1.19,-4.28,;1.19,-2.75,;2.52,-1.97,;3.86,-2.74,;2.52,-.43,;3.86,.34,;1.2,.34,;1.19,1.88,;2.53,2.65,;-.14,2.65,;-.14,4.19,;1.19,4.96,;-1.48,1.88,;-2.81,2.65,;-2.81,4.19,;-4.14,1.88,;-5.48,2.64,;-5.47,4.19,;-6.81,4.96,;-4.14,4.96,;-4.15,.34,;-5.48,-.43,;-6.81,.34,;-5.48,-1.97,;-6.81,-2.74,;-8.14,-1.97,;-8.14,-.43,;-9.47,-2.74,;-4.14,-2.74,;-4.14,-4.28,;-5.48,-5.05,;-2.81,-5.05,;-2.81,-6.59,;-1.48,-7.36,;-.15,-6.59,;-1.48,-8.9,;-2.85,-9.59,;-4.14,-8.76,;-4.22,-7.22,;-5.71,-6.82,;-6.55,-8.12,;-8.07,-8.35,;-8.62,-9.79,;-7.65,-10.99,;-6.13,-10.75,;-5.58,-9.31,;-.14,-9.67,;1.19,-8.9,;1.19,-7.36,;2.53,-9.67,;2.53,-11.21,;-1.47,-4.28,;-.15,-5.05,;-1.47,-2.74,;12.53,-11.44,;13.86,-12.21,;11.19,-12.21,;11.19,-13.75,;12.53,-14.52,;13.86,-13.75,;12.53,-16.06,;11.28,-16.96,;11.76,-18.43,;13.29,-18.43,;13.77,-16.97,;15.24,-16.49,;15.64,-15,;16.65,-17.91,;16.41,-19.42,;17.78,-20.13,;18.87,-19.04,;18.18,-17.67,;19.08,-15.88,;20.62,-15.8,;18.31,-14.55,;16.78,-14.38,;16.46,-12.88,;17.8,-12.12,;18.94,-13.14,;20.31,-12.44,;21.65,-13.21,;20.31,-10.9,;21.64,-10.13,;22.97,-10.89,;24.3,-10.12,;22.98,-12.43,;24.31,-13.2,;24.32,-14.74,;25.65,-15.5,;25.66,-17.04,;26.99,-17.81,;28.33,-17.04,;28.32,-15.5,;26.99,-14.73,;25.64,-12.43,;25.64,-10.89,;26.98,-13.19,;28.31,-12.42,;29.65,-13.18,;30.98,-12.41,;28.31,-10.88,;26.97,-10.11,;29.64,-10.1,;31.05,-10.72,;32.07,-9.57,;31.3,-8.24,;29.8,-8.57,;28.51,-7.72,;27.17,-8.47,;28.53,-6.17,;29.88,-5.42,;31.2,-6.21,;32.54,-5.45,;32.56,-3.91,;33.91,-3.16,;35.23,-3.95,;35.21,-5.49,;33.87,-6.24,;29.9,-3.88,;31.24,-3.12,;28.57,-3.1,;28.59,-1.55,;29.93,-.8,;29.95,.74,;28.63,1.53,;28.65,3.07,;29.99,3.82,;30.01,5.36,;31.32,3.03,;27.27,-.77,;27.29,.77,;25.92,-1.52,)|
Show InChI InChI=1S/C107H153N27O26/c1-57(2)42-70(123-93(147)71(43-58(3)4)124-95(149)74(47-64-33-35-66(138)36-34-64)121-86(141)52-115-91(145)60(7)118-100(154)78(55-135)128-98(152)77(49-84(109)139)125-94(148)72(44-59(5)6)127-103(157)89(61(8)137)130-99(153)76(119-85(140)50-108)48-65-51-114-68-27-16-15-26-67(65)68)92(146)117-54-88(143)131-38-20-31-82(131)105(159)134-41-21-32-83(134)106(160)133-40-18-29-80(133)101(155)116-53-87(142)120-73(45-62-22-11-9-12-23-62)96(150)129-79(56-136)104(158)132-39-19-30-81(132)102(156)126-75(46-63-24-13-10-14-25-63)97(151)122-69(90(110)144)28-17-37-113-107(111)112/h9-16,22-27,33-36,51,57-61,69-83,89,114,135-138H,17-21,28-32,37-50,52-56,108H2,1-8H3,(H2,109,139)(H2,110,144)(H,115,145)(H,116,155)(H,117,146)(H,118,154)(H,119,140)(H,120,142)(H,121,141)(H,122,151)(H,123,147)(H,124,149)(H,125,148)(H,126,156)(H,127,157)(H,128,152)(H,129,150)(H,130,153)(H4,111,112,113)/t60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-/m0/s1
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 0.0100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




FEBS Lett 405: 285-90 (1997)


Article DOI: 10.1016/s0014-5793(97)00196-8
BindingDB Entry DOI: 10.7270/Q2VH5MBC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50026273
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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 0.0100n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase

J Med Chem 38: 745-52 (1995)


BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50026273
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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 0.0100n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase

J Med Chem 38: 745-52 (1995)


BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50247011
PNG
(CHEMBL4080419)
Show SMILES Cl.CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H37N3O.ClH/c1-31(2)16-17-33(30(34)28-14-13-24-9-3-4-10-25(24)18-28)22-23-8-7-15-32(21-23)29-19-26-11-5-6-12-27(26)20-29;/h3-6,9-14,18,23,29H,7-8,15-17,19-22H2,1-2H3;1H
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 0.0110n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate at pH 8 by stopped flow assay

J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50247011
PNG
(CHEMBL4080419)
Show SMILES Cl.CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H37N3O.ClH/c1-31(2)16-17-33(30(34)28-14-13-24-9-3-4-10-25(24)18-28)22-23-8-7-15-32(21-23)29-19-26-11-5-6-12-27(26)20-29;/h3-6,9-14,18,23,29H,7-8,15-17,19-22H2,1-2H3;1H
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 0.0110n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate at pH 8 by stopped flow assay

J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50027973
PNG
(6-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(O)=O)c1Br
Show InChI InChI=1S/C18H23BrN4O4/c1-26-13-8-11(7-12-10-22-18(21)23-17(12)20)9-14(16(13)19)27-6-4-2-3-5-15(24)25/h8-10H,2-7H2,1H3,(H,24,25)(H4,20,21,22,23)
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 0.0120n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition constant against binding of Escherichia coli dihydrofolate reductase

J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433539
PNG
(US10562853, Compound 62)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccc2Cl)CC1
Show InChI InChI=1S/C21H22Cl2F2N2O2/c22-16-3-1-2-4-19(16)29-12-9-26-14-21(25)7-10-27(11-8-21)20(28)15-5-6-18(24)17(23)13-15/h1-6,13,26H,7-12,14H2
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 0.0129n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433539
PNG
(US10562853, Compound 62)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccc2Cl)CC1
Show InChI InChI=1S/C21H22Cl2F2N2O2/c22-16-3-1-2-4-19(16)29-12-9-26-14-21(25)7-10-27(11-8-21)20(28)15-5-6-18(24)17(23)13-15/h1-6,13,26H,7-12,14H2
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 0.0129n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433539
PNG
(US10562853, Compound 62)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccc2Cl)CC1
Show InChI InChI=1S/C21H22Cl2F2N2O2/c22-16-3-1-2-4-19(16)29-12-9-26-14-21(25)7-10-27(11-8-21)20(28)15-5-6-18(24)17(23)13-15/h1-6,13,26H,7-12,14H2
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 0.0129n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433539
PNG
(US10562853, Compound 62)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccc2Cl)CC1
Show InChI InChI=1S/C21H22Cl2F2N2O2/c22-16-3-1-2-4-19(16)29-12-9-26-14-21(25)7-10-27(11-8-21)20(28)15-5-6-18(24)17(23)13-15/h1-6,13,26H,7-12,14H2
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 0.0129n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50555494
PNG
(CHEMBL4742112)
Show SMILES FC1(CNCCOc2ccccc2)CCN(CC1)C(=O)c1ccc(Cl)c(Cl)c1
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 0.0148n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50555494
PNG
(CHEMBL4742112)
Show SMILES FC1(CNCCOc2ccccc2)CCN(CC1)C(=O)c1ccc(Cl)c(Cl)c1
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 0.0148n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 sc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b00062
BindingDB Entry DOI: 10.7270/Q23F4T9H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433538
PNG
(US10562853, Compound 61)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccc2F)CC1
Show InChI InChI=1S/C21H22ClF3N2O2/c22-16-13-15(5-6-17(16)23)20(28)27-10-7-21(25,8-11-27)14-26-9-12-29-19-4-2-1-3-18(19)24/h1-6,13,26H,7-12,14H2
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 0.0158n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433538
PNG
(US10562853, Compound 61)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccc2F)CC1
Show InChI InChI=1S/C21H22ClF3N2O2/c22-16-13-15(5-6-17(16)23)20(28)27-10-7-21(25,8-11-27)14-26-9-12-29-19-4-2-1-3-18(19)24/h1-6,13,26H,7-12,14H2
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 0.0158n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433538
PNG
(US10562853, Compound 61)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccc2F)CC1
Show InChI InChI=1S/C21H22ClF3N2O2/c22-16-13-15(5-6-17(16)23)20(28)27-10-7-21(25,8-11-27)14-26-9-12-29-19-4-2-1-3-18(19)24/h1-6,13,26H,7-12,14H2
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 0.0158n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433538
PNG
(US10562853, Compound 61)
Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccc2F)CC1
Show InChI InChI=1S/C21H22ClF3N2O2/c22-16-13-15(5-6-17(16)23)20(28)27-10-7-21(25,8-11-27)14-26-9-12-29-19-4-2-1-3-18(19)24/h1-6,13,26H,7-12,14H2
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 0.0158n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))		BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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 0.0160n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Dissociation constant against Human Purine Nucleoside Phosphorylase was reported

J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433479
PNG
(US10562853, Compound 5)
Show SMILES Fc1cccc(OCCNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)c1
Show InChI InChI=1S/C21H22ClF3N2O2/c22-18-12-15(4-5-19(18)24)20(28)27-9-6-21(25,7-10-27)14-26-8-11-29-17-3-1-2-16(23)13-17/h1-5,12-13,26H,6-11,14H2
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 0.0166n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433479
PNG
(US10562853, Compound 5)
Show SMILES Fc1cccc(OCCNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)c1
Show InChI InChI=1S/C21H22ClF3N2O2/c22-18-12-15(4-5-19(18)24)20(28)27-9-6-21(25,7-10-27)14-26-8-11-29-17-3-1-2-16(23)13-17/h1-5,12-13,26H,6-11,14H2
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 0.0166n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433479
PNG
(US10562853, Compound 5)
Show SMILES Fc1cccc(OCCNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)c1
Show InChI InChI=1S/C21H22ClF3N2O2/c22-18-12-15(4-5-19(18)24)20(28)27-9-6-21(25,7-10-27)14-26-8-11-29-17-3-1-2-16(23)13-17/h1-5,12-13,26H,6-11,14H2
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 0.0166n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM433479
PNG
(US10562853, Compound 5)
Show SMILES Fc1cccc(OCCNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)c1
Show InChI InChI=1S/C21H22ClF3N2O2/c22-18-12-15(4-5-19(18)24)20(28)27-9-6-21(25,7-10-27)14-26-8-11-29-17-3-1-2-16(23)13-17/h1-5,12-13,26H,6-11,14H2
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 0.0166n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00814
BindingDB Entry DOI: 10.7270/Q24T6NZT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50368742
PNG
(CHEMBL1169525)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC2CCCC1N2Cc1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H25ClFN3O2/c1-29-21-11-18(25)17(23)10-16(21)22(28)26-19-9-15-3-2-4-20(19)27(15)12-13-5-7-14(24)8-6-13/h5-8,10-11,15,19-20H,2-4,9,12,25H2,1H3,(H,26,28)/t15?,19-,20?/m0/s1
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 0.0170n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue

J Med Chem 36: 3707-20 (1994)


BindingDB Entry DOI: 10.7270/Q2MK6DH1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50130312
PNG
(4-[12-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylm...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCCCCCCCCCCCCNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O)C(O)=O
Show InChI InChI=1S/C52H68N18O8/c1-69(29-33-27-59-45-41(61-33)43(53)65-51(55)67-45)35-17-13-31(14-18-35)47(73)63-37(49(75)76)21-23-39(71)57-25-11-9-7-5-3-4-6-8-10-12-26-58-40(72)24-22-38(50(77)78)64-48(74)32-15-19-36(20-16-32)70(2)30-34-28-60-46-42(62-34)44(54)66-52(56)68-46/h13-20,27-28,37-38H,3-12,21-26,29-30H2,1-2H3,(H,57,71)(H,58,72)(H,63,73)(H,64,74)(H,75,76)(H,77,78)(H4,53,55,59,65,67)(H4,54,56,60,66,68)
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 0.0180n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound for murine Wild-type dihydrofolate reductase (DHFR)

J Med Chem 46: 2816-8 (2003)


Article DOI: 10.1021/jm034057i
BindingDB Entry DOI: 10.7270/Q2JS9PTZ
More data for this
Ligand-Target Pair
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