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Compile Data Set for Download or QSAR

Found 156 hits with Last Name = 'hong' and Initial = 'js'   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21025
PNG
((2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1
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4n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21025
PNG
((2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1
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4.90n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50209301
PNG
((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-N...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C28H37N5O5/c1-17(2)24(25(30)35)32-26(36)22(16-18-7-4-3-5-8-18)31-27(37)23-9-6-14-33(23)28(38)21(29)15-19-10-12-20(34)13-11-19/h3-5,7-8,10-13,17,21-24,34H,6,9,14-16,29H2,1-2H3,(H2,30,35)(H,31,37)(H,32,36)/t21-,22-,23-,24-/m0/s1
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16.1n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50044896
PNG
(CHEMBL162564 | Morphiceptin | Tyr-Pro-D-Phe-Pro-NH...)
Show SMILES NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(N)=O
Show InChI InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21?,22-,23?,24?/m1/s1
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34.9n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50209301
PNG
((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-N...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C28H37N5O5/c1-17(2)24(25(30)35)32-26(36)22(16-18-7-4-3-5-8-18)31-27(37)23-9-6-14-33(23)28(38)21(29)15-19-10-12-20(34)13-11-19/h3-5,7-8,10-13,17,21-24,34H,6,9,14-16,29H2,1-2H3,(H2,30,35)(H,31,37)(H,32,36)/t21-,22-,23-,24-/m0/s1
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37n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50044896
PNG
(CHEMBL162564 | Morphiceptin | Tyr-Pro-D-Phe-Pro-NH...)
Show SMILES NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(N)=O
Show InChI InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21?,22-,23?,24?/m1/s1
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63n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21008
PNG
((4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)pr...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1
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490n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM82064
PNG
(CAS_79805-24-6 | NSC_16219643 | beta-Casomorphin)
Show SMILES NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O
Show InChI InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)
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1.16E+3n/an/an/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by PDSP Ki Database




Mol Pharmacol 31: 326-33 (1987)


BindingDB Entry DOI: 10.7270/Q279435W
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human dihydrofolate reductase


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1803
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3w | 2-amino...)
Show SMILES Cc1cc(Br)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H11BrN2O2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407497
PNG
(CHEMBL121669)
Show SMILES CC(C)COc1ccc2nc(N)nc(N)c2c1Sc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H28N4OS/c1-13(2)12-27-17-11-10-16-18(20(23)26-21(24)25-16)19(17)28-15-8-6-14(7-9-15)22(3,4)5/h6-11,13H,12H2,1-5H3,(H4,23,24,25,26)
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n/an/a 3n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18043
PNG
(1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QU...)
Show SMILES CCC(CC)n1ccc2c1ccc1nc(N)nc(N)c21
Show InChI InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)
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n/an/a 4n/an/an/an/a6.430



GSK



Assay Description
IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...


J Med Chem 44: 2928-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XW4H2K
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1804
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3x | 2-amino...)
Show SMILES Cc1cc(Cl)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H11ClN2O2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18043
PNG
(1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QU...)
Show SMILES CCC(CC)n1ccc2c1ccc1nc(N)nc(N)c21
Show InChI InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)
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n/an/a 6.60n/an/an/an/a7.030



GSK



Assay Description
IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...


J Med Chem 44: 2928-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XW4H2K
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1802
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3v, 739W94 |...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18047
PNG
(5-[(4-TERT-BUTYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDI...)
Show SMILES CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
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n/an/a 8n/an/an/an/a6.430



GSK



Assay Description
IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...


J Med Chem 44: 2928-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XW4H2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18047
PNG
(5-[(4-TERT-BUTYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDI...)
Show SMILES CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
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n/an/a 8n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1805
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3y | 2-amino...)
Show SMILES COc1cc(C)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C15H14N2O3S/c1-10-6-11(20-2)8-12(7-10)21(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407495
PNG
(CHEMBL330868)
Show SMILES COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C15H14N4OS/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18046
PNG
(5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...)
Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
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n/an/a 23n/an/an/an/a6.430



GSK



Assay Description
IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...


J Med Chem 44: 2928-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XW4H2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18046
PNG
(5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...)
Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407516
PNG
(CHEMBL121057)
Show SMILES Nc1nc(N)c2c(Sc3ccc(OC4CCOCC4)cc3)cccc2n1
Show InChI InChI=1S/C19H20N4O2S/c20-18-17-15(22-19(21)23-18)2-1-3-16(17)26-14-6-4-12(5-7-14)25-13-8-10-24-11-9-13/h1-7,13H,8-11H2,(H4,20,21,22,23)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1801
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3u | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C13H8Cl2N2O2S/c14-8-4-9(15)6-10(5-8)20(18,19)13-3-1-2-12(17)11(13)7-16/h1-6H,17H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50407497
PNG
(CHEMBL121669)
Show SMILES CC(C)COc1ccc2nc(N)nc(N)c2c1Sc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H28N4OS/c1-13(2)12-27-17-11-10-16-18(20(23)26-21(24)25-16)19(17)28-15-8-6-14(7-9-15)22(3,4)5/h6-11,13H,12H2,1-5H3,(H4,23,24,25,26)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human dihydrofolate reductase


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1778
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3ff | 2-amin...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C17H12N2O2S/c18-11-15-16(19)6-3-7-17(15)22(20,21)14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,19H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50130950
PNG
(5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1
Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407496
PNG
(CHEMBL118316)
Show SMILES Nc1nc(N)c2c(Sc3ccc(Br)cc3)cccc2n1
Show InChI InChI=1S/C14H11BrN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18045
PNG
(5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE | 5-(phe...)
Show SMILES Nc1nc(N)c2c(Sc3ccccc3)cccc2n1
Show InChI InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
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n/an/a 34n/an/an/an/a6.430



GSK



Assay Description
IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...


J Med Chem 44: 2928-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XW4H2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407494
PNG
(CHEMBL123353)
Show SMILES Nc1nc(N)c2c(Sc3ccc(O)cc3)cccc2n1
Show InChI InChI=1S/C14H12N4OS/c15-13-12-10(17-14(16)18-13)2-1-3-11(12)20-9-6-4-8(19)5-7-9/h1-7,19H,(H4,15,16,17,18)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18045
PNG
(5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE | 5-(phe...)
Show SMILES Nc1nc(N)c2c(Sc3ccccc3)cccc2n1
Show InChI InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407515
PNG
(CHEMBL120924)
Show SMILES COc1cc(Sc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C17H18N4O3S/c1-22-11-7-9(8-12(23-2)15(11)24-3)25-13-6-4-5-10-14(13)16(18)21-17(19)20-10/h4-8H,1-3H3,(H4,18,19,20,21)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1806
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3z | 2-amino...)
Show SMILES COc1cc(cc(c1)S(=O)(=O)c1cccc(N)c1C#N)C(F)(F)F
Show InChI InChI=1S/C15H11F3N2O3S/c1-23-10-5-9(15(16,17)18)6-11(7-10)24(21,22)14-4-2-3-13(20)12(14)8-19/h2-7H,20H2,1H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407503
PNG
(CHEMBL121595)
Show SMILES CCCCCCc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C20H24N4S/c1-2-3-4-5-7-14-10-12-15(13-11-14)25-17-9-6-8-16-18(17)19(21)24-20(22)23-16/h6,8-13H,2-5,7H2,1H3,(H4,21,22,23,24)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407500
PNG
(CHEMBL338742)
Show SMILES Nc1nc(N)c2c(Sc3cccc(Cl)c3)cccc2n1
Show InChI InChI=1S/C14H11ClN4S/c15-8-3-1-4-9(7-8)20-11-6-2-5-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407512
PNG
(CHEMBL334017)
Show SMILES Nc1nc(N)c2c(Sc3ccc(cc3)C3CCCCC3)cccc2n1
Show InChI InChI=1S/C20H22N4S/c21-19-18-16(23-20(22)24-19)7-4-8-17(18)25-15-11-9-14(10-12-15)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H4,21,22,23,24)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407493
PNG
(CHEMBL122647)
Show SMILES COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1OC
Show InChI InChI=1S/C16H16N4O2S/c1-21-11-7-6-9(8-12(11)22-2)23-13-5-3-4-10-14(13)15(17)20-16(18)19-10/h3-8H,1-2H3,(H4,17,18,19,20)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407501
PNG
(CHEMBL118490)
Show SMILES COc1cccc(Sc2cccc3nc(N)nc(N)c23)c1
Show InChI InChI=1S/C15H14N4OS/c1-20-9-4-2-5-10(8-9)21-12-7-3-6-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
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Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407510
PNG
(CHEMBL121644 | TCMDC-137179)
Show SMILES Nc1nc(N)c2c(Sc3ccc(F)cc3)cccc2n1
Show InChI InChI=1S/C14H11FN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)
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n/an/a 50n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407509
PNG
(CHEMBL420721)
Show SMILES CCOc1ccc2nc(N)nc(N)c2c1Sc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C20H24N4OS/c1-5-25-15-11-10-14-16(18(21)24-19(22)23-14)17(15)26-13-8-6-12(7-9-13)20(2,3)4/h6-11H,5H2,1-4H3,(H4,21,22,23,24)
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n/an/a 57n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407508
PNG
(CHEMBL334307)
Show SMILES Nc1nc(N)c2c(Sc3ccccc3Cl)cccc2n1
Show InChI InChI=1S/C14H11ClN4S/c15-8-4-1-2-6-10(8)20-11-7-3-5-9-12(11)13(16)19-14(17)18-9/h1-7H,(H4,16,17,18,19)
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n/an/a 60n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407502
PNG
(CHEMBL333769)
Show SMILES Nc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C14H13N5S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,15H2,(H4,16,17,18,19)
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n/an/a 60n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407511
PNG
(CHEMBL124304)
Show SMILES CC(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C17H18N4S/c1-10(2)11-6-8-12(9-7-11)22-14-5-3-4-13-15(14)16(18)21-17(19)20-13/h3-10H,1-2H3,(H4,18,19,20,21)
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n/an/a 77n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50407508
PNG
(CHEMBL334307)
Show SMILES Nc1nc(N)c2c(Sc3ccccc3Cl)cccc2n1
Show InChI InChI=1S/C14H11ClN4S/c15-8-4-1-2-6-10(8)20-11-7-3-5-9-12(11)13(16)19-14(17)18-9/h1-7H,(H4,16,17,18,19)
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NCI pathway
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n/an/a 92n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human dihydrofolate reductase


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50407499
PNG
(CHEMBL121303)
Show SMILES COc1ccccc1Sc1cccc2nc(N)nc(N)c12
Show InChI InChI=1S/C15H14N4OS/c1-20-10-6-2-3-7-11(10)21-12-8-4-5-9-13(12)14(16)19-15(17)18-9/h2-8H,1H3,(H4,16,17,18,19)
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n/an/a 100n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).


J Med Chem 38: 3608-16 (1995)


BindingDB Entry DOI: 10.7270/Q2V69KS6
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1751
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1u | 2-amino...)
Show SMILES Nc1cccc(Sc2cc(Cl)cc(Cl)c2)c1C#N
Show InChI InChI=1S/C13H8Cl2N2S/c14-8-4-9(15)6-10(5-8)18-13-3-1-2-12(17)11(13)7-16/h1-6H,17H2
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n/an/a 120n/an/an/an/a8.0n/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
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