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Compile Data Set for Download or QSAR

Found 193 hits with Last Name = 'schwalbe' and Initial = 'h'   
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
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 0.800n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM50299218
PNG
(8-(2-Methoxyphenyl)-1-methyl-7-(2'-methyl-5'-hydro...)
Show SMILES COc1ccccc1-n1c(cn2c1nc1n(C)c(=O)[nH]c(=O)c21)-c1cc(O)ccc1C
Show InChI InChI=1S/C22H19N5O4/c1-12-8-9-13(28)10-14(12)16-11-26-18-19(25(2)22(30)24-20(18)29)23-21(26)27(16)15-6-4-5-7-17(15)31-3/h4-11,28H,1-3H3,(H,24,29,30)
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n/an/a 1n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 1.30n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/a 1.90n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 2n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
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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n/an/a 3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058420
PNG
((methylbenzoprim, MBP) 5-[4-(Benzyl-methyl-amino)-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(17(11-14)26(27)28)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 3.20n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM209859
PNG
(4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpip...)
Show SMILES CC(C)c1cc(CNc2nc(Nc3cc([nH]n3)C3CC3)cc(n2)N2CCN(C)CC2)on1
Show InChI InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28)
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n/an/a 4n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM50311316
PNG
(CHEMBL1077739 | LDN-211904 | N-(2-chlorophenyl)-6-...)
Show SMILES Clc1ccccc1NC(=O)c1cnc2ccc(cn12)C1CCNCC1
Show InChI InChI=1S/C19H19ClN4O/c20-15-3-1-2-4-16(15)23-19(25)17-11-22-18-6-5-14(12-24(17)18)13-7-9-21-10-8-13/h1-6,11-13,21H,7-10H2,(H,23,25)
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n/an/a 4.10n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM209858
PNG
(Danusertib | N-[5-[(2R)-2-methoxy-2-phenylacetyl]-...)
Show SMILES CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1
Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM209861
PNG
(5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methyl...)
Show SMILES CCS(=O)(=O)c1cccc(c1)-c1cc(C(=O)NC2CCN(C)CC2)c(C)c2[nH]c3ncc(C)cc3c12
Show InChI InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33)
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n/an/a 4.80n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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n/an/a 7.90n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058420
PNG
((methylbenzoprim, MBP) 5-[4-(Benzyl-methyl-amino)-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(17(11-14)26(27)28)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 10n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
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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PubMed
n/an/a 10n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059949
PNG
(5-(4-Benzylamino-3-nitro-phenyl)-6-ethyl-pyrimidin...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C19H20N6O2/c1-2-14-17(18(20)24-19(21)23-14)13-8-9-15(16(10-13)25(26)27)22-11-12-6-4-3-5-7-12/h3-10,22H,2,11H2,1H3,(H4,20,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50058408
PNG
(5-(4-Chloro-3-nitro-phenyl)-6-ethyl-pyrimidine-2,4...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C12H12ClN5O2/c1-2-8-10(11(14)17-12(15)16-8)6-3-4-7(13)9(5-6)18(19)20/h3-5H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 13n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM50100615
PNG
(E-7050 | E7050 | GOLVATINIB | Golvatinib)
Show SMILES CN1CCN(CC1)C1CCN(CC1)C(=O)Nc1cc(Oc2ccc(NC(=O)C3(CC3)C(=O)Nc3ccc(F)cc3)c(F)c2)ccn1
Show InChI InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)
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n/an/a 13n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058408
PNG
(5-(4-Chloro-3-nitro-phenyl)-6-ethyl-pyrimidine-2,4...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C12H12ClN5O2/c1-2-8-10(11(14)17-12(15)16-8)6-3-4-7(13)9(5-6)18(19)20/h3-5H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 15n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM209860
PNG
(4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-...)
Show SMILES CN(C)[C@H]1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Nc3ncc(cn3)-c3cncnc3)c2)C1
Show InChI InChI=1S/C30H31F3N8O/c1-19-4-7-24(11-27(19)39-29-36-14-23(15-37-29)22-12-34-18-35-13-22)38-28(42)20-5-6-21(26(10-20)30(31,32)33)16-41-9-8-25(17-41)40(2)3/h4-7,10-15,18,25H,8-9,16-17H2,1-3H3,(H,38,42)(H,36,37,39)/t25-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405803
PNG
(CHEMBL309743)
Show SMILES CCN(Cc1ccccc1)c1ccc(cc1[N+]([O-])=O)-c1c(N)nc(N)nc1CC
Show InChI InChI=1S/C21H24N6O2/c1-3-16-19(20(22)25-21(23)24-16)15-10-11-17(18(12-15)27(28)29)26(4-2)13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H4,22,23,24,25)
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n/an/a 20n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405793
PNG
(CHEMBL312667)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(OC)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O3/c1-3-15-18(19(21)25-20(22)24-15)13-6-9-16(17(10-13)26(27)28)23-11-12-4-7-14(29-2)8-5-12/h4-10,23H,3,11H2,1-2H3,(H4,21,22,24,25)
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n/an/a 20n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50029765
PNG
(2-Chloro-5-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-be...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)[N+]#N
Show InChI InChI=1S/C12H12ClN6/c1-2-8-10(11(14)18-12(15)17-8)6-3-4-7(13)9(5-6)19-16/h3-5H,2H2,1H3,(H4,14,15,17,18)/q+1
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n/an/a 23n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM50382959
PNG
(CEP-32496 | CHEMBL2029988)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
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n/an/a 28n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50029765
PNG
(2-Chloro-5-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-be...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)[N+]#N
Show InChI InChI=1S/C12H12ClN6/c1-2-8-10(11(14)18-12(15)17-8)6-3-4-7(13)9(5-6)19-16/h3-5H,2H2,1H3,(H4,14,15,17,18)/q+1
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n/an/a 32n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/a 33n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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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n/an/a 42n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 48n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405804
PNG
(CHEMBL312232)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCCc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-2-15-18(19(21)25-20(22)24-15)14-8-9-16(17(12-14)26(27)28)23-11-10-13-6-4-3-5-7-13/h3-9,12,23H,2,10-11H2,1H3,(H4,21,22,24,25)
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n/an/a 70n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058408
PNG
(5-(4-Chloro-3-nitro-phenyl)-6-ethyl-pyrimidine-2,4...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C12H12ClN5O2/c1-2-8-10(11(14)17-12(15)16-8)6-3-4-7(13)9(5-6)18(19)20/h3-5H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 80n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50058420
PNG
((methylbenzoprim, MBP) 5-[4-(Benzyl-methyl-amino)-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(17(11-14)26(27)28)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 91n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405832
PNG
(CHEMBL79407)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(N)c1
Show InChI InChI=1S/C20H24N6/c1-3-16-18(19(22)25-20(23)24-16)14-9-10-17(15(21)11-14)26(2)12-13-7-5-4-6-8-13/h4-11H,3,12,21H2,1-2H3,(H4,22,23,24,25)
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n/an/a 100n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405809
PNG
(CHEMBL310062)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H16N6O2/c1-3-8-11(12(14)18-13(15)17-8)7-4-5-9(16-2)10(6-7)19(20)21/h4-6,16H,3H2,1-2H3,(H4,14,15,17,18)
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n/an/a 150n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405790
PNG
(CHEMBL81493)
Show SMILES CCNc1ccc(cc1[N+]([O-])=O)-c1c(N)nc(N)nc1CC
Show InChI InChI=1S/C14H18N6O2/c1-3-9-12(13(15)19-14(16)18-9)8-5-6-10(17-4-2)11(7-8)20(21)22/h5-7,17H,3-4H2,1-2H3,(H4,15,16,18,19)
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n/an/a 160n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405816
PNG
(CHEMBL79243)
Show SMILES CCCCNc1ccc(cc1[N+]([O-])=O)-c1c(N)nc(N)nc1CC
Show InChI InChI=1S/C16H22N6O2/c1-3-5-8-19-12-7-6-10(9-13(12)22(23)24)14-11(4-2)20-16(18)21-15(14)17/h6-7,9,19H,3-5,8H2,1-2H3,(H4,17,18,20,21)
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n/an/a 170n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50058401
PNG
(2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
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n/an/a 170n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405829
PNG
(CHEMBL312785)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NC(C)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)25-20(22)24-15)14-9-10-16(17(11-14)26(27)28)23-12(2)13-7-5-4-6-8-13/h4-12,23H,3H2,1-2H3,(H4,21,22,24,25)
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n/an/a 180n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50058399
PNG
(5-[4-Chloro-3-(morpholin-4-ylazo)-phenyl]-6-ethyl-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N1CCOCC1
Show InChI InChI=1S/C16H20ClN7O/c1-2-12-14(15(18)21-16(19)20-12)10-3-4-11(17)13(9-10)22-23-24-5-7-25-8-6-24/h3-4,9H,2,5-8H2,1H3,(H4,18,19,20,21)/b23-22+
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n/an/a 190n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50029765
PNG
(2-Chloro-5-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-be...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)[N+]#N
Show InChI InChI=1S/C12H12ClN6/c1-2-8-10(11(14)18-12(15)17-8)6-3-4-7(13)9(5-6)19-16/h3-5H,2H2,1H3,(H4,14,15,17,18)/q+1
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n/an/a 190n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405815
PNG
(CHEMBL311439)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)C)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H18N6O2/c1-4-9-12(13(15)18-14(16)17-9)8-5-6-10(19(2)3)11(7-8)20(21)22/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 250n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50058397
PNG
(2,4-Diamino-5-[3-[3-benzyl-3-(2-hydroxyethyl)triaz...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCO)Cc1ccccc1
Show InChI InChI=1S/C21H24ClN7O/c1-2-17-19(20(23)26-21(24)25-17)15-8-9-16(22)18(12-15)27-28-29(10-11-30)13-14-6-4-3-5-7-14/h3-9,12,30H,2,10-11,13H2,1H3,(H4,23,24,25,26)/b28-27+
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n/an/a 260n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405830
PNG
(CHEMBL83660)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(Cc2ccccc2)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C26H26N6O2/c1-2-21-24(25(27)30-26(28)29-21)20-13-14-22(23(15-20)32(33)34)31(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3,(H4,27,28,29,30)
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n/an/a 260n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50058394
PNG
(CHEMBL49246 | CHEMBL56311 | ethanesulfonic salt of...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(C)C
Show InChI InChI=1S/C14H18ClN7/c1-4-10-12(13(16)19-14(17)18-10)8-5-6-9(15)11(7-8)20-21-22(2)3/h5-7H,4H2,1-3H3,(H4,16,17,18,19)/b21-20+
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n/an/a 310n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM94892
PNG
(5-(3-azido-4-chloranyl-phenyl)-6-ethyl-pyrimidine-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)N=[N+]=[N-]
Show InChI InChI=1S/C12H12ClN7/c1-2-8-10(11(14)18-12(15)17-8)6-3-4-7(13)9(5-6)19-20-16/h3-5H,2H2,1H3,(H4,14,15,17,18)
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n/an/a 330n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405821
PNG
(CHEMBL311930)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(OC)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H24N6O3/c1-4-16-19(20(22)25-21(23)24-16)14-7-10-17(18(11-14)27(28)29)26(2)12-13-5-8-15(30-3)9-6-13/h5-11H,4,12H2,1-3H3,(H4,22,23,24,25)
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n/an/a 380n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 390n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405824
PNG
(CHEMBL81552)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(c(c1)N(C)Cc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(26(27)28)17(11-14)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 440n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058400
PNG
(2,4-Diamino-5-[4-chloro-3-[3-(2-hydroxyethyl)-3-pr...)
Show SMILES CCCN(CCO)\N=N\c1cc(ccc1Cl)-c1c(N)nc(N)nc1CC
Show InChI InChI=1S/C17H24ClN7O/c1-3-7-25(8-9-26)24-23-14-10-11(5-6-12(14)18)15-13(4-2)21-17(20)22-16(15)19/h5-6,10,26H,3-4,7-9H2,1-2H3,(H4,19,20,21,22)/b24-23+
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n/an/a 440n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50058423
PNG
(2,4-Diamino-5-[4-chloro-3-[3,3-bis(2-hydroxyethyl)...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCO)CCO
Show InChI InChI=1S/C16H22ClN7O2/c1-2-12-14(15(18)21-16(19)20-12)10-3-4-11(17)13(9-10)22-23-24(5-7-25)6-8-26/h3-4,9,25-26H,2,5-8H2,1H3,(H4,18,19,20,21)/b23-22+
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n/an/a 440n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058404
PNG
(2,4-Diamino-5-[4-chloro-3-[3-(1,3-dioxol-2-ylmethy...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(C)CC1OCCO1
Show InChI InChI=1S/C17H22ClN7O2/c1-3-12-15(16(19)22-17(20)21-12)10-4-5-11(18)13(8-10)23-24-25(2)9-14-26-6-7-27-14/h4-5,8,14H,3,6-7,9H2,1-2H3,(H4,19,20,21,22)/b24-23+
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n/an/a 500n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 40: 1886-93 (1997)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405812
PNG
(CHEMBL83883)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c(N)c1
Show InChI InChI=1S/C19H22N6/c1-2-15-17(18(21)25-19(22)24-15)13-8-9-16(14(20)10-13)23-11-12-6-4-3-5-7-12/h3-10,23H,2,11,20H2,1H3,(H4,21,22,24,25)
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n/an/a 500n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
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