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Compile Data Set for Download or QSAR
(2D       Computed 3D by Vconf -m prep )

Found 132 hits affinity hit(s) for enzyme = Dihydrofolate Reductase (DHFR) with UniProtKB: P00374
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
pHTemp
°C
Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,8-naphthalein derivative, 13
JPEG
(4-(3-bromo-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-3-...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
3400-31.21n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,2-naphthalein derivative, 3
JPEG
(3,3-bis(4-hydroxy-3-iodophenyl)-4-oxatricyclo[7.4....)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
3900-30.87n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
A156
JPEG
(1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
CSLS
PDB
PubChem
PubMed
5200-30.15n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,8-naphthalein derivative, 15
JPEG
(4,4-bis(3,5-dibromo-4-hydroxyphenyl)-3-oxatricyclo...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
9500-28.66n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,8-naphthalein derivative, 18
JPEG
(8-chloro-4,4-bis(3-fluoro-4-hydroxyphenyl)-3-oxatr...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
12000-28.08n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,8-naphthalein derivative, 16
JPEG
(4,4-bis(3-bromo-4-hydroxyphenyl)-8-chloro-3-oxatri...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
13000-27.88n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,2-naphthalein derivative, 6
JPEG
(3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
13000-27.88n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,8-naphthalein derivative, 14
JPEG
(4,4-bis(3-bromo-4-hydroxyphenyl)-3-oxatricyclo[7.3...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
15000-27.53n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,8-naphthalein derivative, 12
JPEG
(4,4-bis(3,5-dichloro-4-hydroxyphenyl)-3-oxatricycl...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
28000-25.98n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,2-naphthalein derivative, 4
JPEG
(3,3-bis(3-bromo-4-hydroxyphenyl)-4-oxatricyclo[7.4...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
33000-25.57n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,2-naphthalein derivative, 2
JPEG
(5,5-bis(4-hydroxyphenyl)-4-oxatricyclo[7.4.0.0^{2,...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
35000-25.43n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,2-naphthalein derivative, 7
JPEG
(5,5-bis(3-chloro-4-hydroxyphenyl)-4-oxatricyclo[7....)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
35000-25.43n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,8-naphthalein derivative, 17
JPEG
(4,4-bis(3-fluoro-4-hydroxyphenyl)-3-oxatricyclo[7....)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
42000-24.98n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,2-naphthalein derivative, 5
JPEG
(3,3-bis(3,5-dibromo-4-hydroxyphenyl)-4-oxatricyclo...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
69000-23.75n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,8-naphthalein derivative, 9
JPEG
(4,4-bis(4-hydroxy-3-iodophenyl)-3-oxatricyclo[7.3....)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
94000-22.98n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,2-naphthalein derivative, 8
JPEG
(5,5-bis(3-fluoro-4-hydroxyphenyl)-4-oxatricyclo[7....)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
109000-22.61n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
1,2-naphthalein derivative, 1
JPEG
(3,3-bis(4-hydroxyphenyl)-4-oxatricyclo[7.4.0.0^{2,...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
110000-22.59n/an/an/a725


UNIMORE



J Med Chem. 49: 5958-68 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
GW345
JPEG
(1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QU...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
CSLS
PDB
PubChem
PubMed
n/an/a6.6n/an/a730


GSK



J Med Chem. 44: 2928-32 (2001)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
2,4-diaminopyrimidine-based antagonist, 4c
JPEG
(6-ethyl-5-(4-{[(4-methanesulfonylphenyl)methyl]ami...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
n/an/a<10.0n/an/a7.337


Abbott Laboratories



J Med Chem. 49: 4459-69 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PDB
PubChem
PDB
PubMed
n/an/a19.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

3D
Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 1
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
CSLS
PDB
PubChem
PDB
PubMed
n/an/a20.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

3D
Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Methotrexate
JPEG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
B.MOAD
CSLS
PDB
PubChem
B.MOAD
PDB
PubMed
n/an/a20.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

3D
Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Methotrexate
JPEG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
CSLS
PDB
PubChem
B.MOAD
PDB
PubMed
n/an/a20.0n/an/a7.430


Duquesne University



J Med Chem. 51: 68-76 (2008)

3D
Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Methotrexate
JPEG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
CSLS
PDB
PubChem
B.MOAD
PDB
PubMed
n/an/a22.0n/a13.37.430


Duquesne University



J Med Chem. 50: 3046-3053 (2007)

3D
Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Methotrexate
JPEG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
CSLS
PDB
PubChem
B.MOAD
PDB
PubMed
n/an/a22.0n/a12.57.430


Duquesne University



J Med Chem. 48: 7215-22 (2005)

3D
Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Methotrexate
JPEG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
CSLS
PDB
PubChem
B.MOAD
PDB
PubMed
n/an/a24.3n/an/a730


Oklahoma State University at Stillwater



Antimicrob Agents Chemother. 48: 4643-9 (2004)

3D
Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Propargyl inhibitor, 20
JPEG
(6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-y...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
PubChemPubMed
n/an/a57.0n/an/a725


University of Connecticut



J Med Chem. 51: 7532-40 (2008)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Pyrrolo[2, 3-d]pyrimidine analogue, 2
JPEG
((2S)-2-{[4-({2,4-diamino-5-ethyl-7H-pyrrolo[2,3-d]...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
n/an/a66.0n/a68.07.430


Duquesne University



J Med Chem. 50: 3046-3053 (2007)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Pyrrolo[3,2-d]pyrimidine analogue, 4
JPEG
((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,5H-pyrro...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
PubChemPubMed
n/an/a120.0n/an/a7.430


Duquesne University



J Med Chem. 51: 68-76 (2008)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Propargyl inhibitor, 22
JPEG
(5-[3-(2,3-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
PubChemPubMed
n/an/a130.0n/an/a725


University of Connecticut



J Med Chem. 51: 7532-40 (2008)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Pyrrolo[2, 3-d]pyrimidine analogue, 1a
JPEG
((2S)-2-{[4-({2,4-diamino-5-methyl-7H-pyrrolo[2,3-d...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
n/an/a210.0n/a190.07.430


Duquesne University



J Med Chem. 48: 7215-22 (2005)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Pyrrolo[2, 3-d]pyrimidine analogue, 1a
JPEG
((2S)-2-{[4-({2,4-diamino-5-methyl-7H-pyrrolo[2,3-d...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
n/an/a210.0n/a190.07.430


Duquesne University



J Med Chem. 50: 3046-3053 (2007)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2c
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a260.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2j
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a260.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2f
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a280.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2e
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a290.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2k
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a300.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2b
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a300.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
2,4-diaminopyrimidine derivative, 8a
JPEG
(6-[(benzyloxy)methyl]-5-(4-{[(4-chlorophenyl)methy...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
n/an/a300.0n/an/a7.337


Abbott Laboratories



J Med Chem. 49: 2568-78 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2h
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a350.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Propargyl inhibitor, 24
JPEG
(6-ethyl-5-(3-phenylprop-1-yn-1-yl)pyrimidine-2,4-d...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
PubChemPubMed
n/an/a360.0n/an/a725


University of Connecticut



J Med Chem. 51: 7532-40 (2008)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
TMP derivative with propargyl-based linker, 16
JPEG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
n/an/a400.0n/an/a725


University of Connecticut



J Med Chem. 51: 7532-40 (2008)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
Pyrrolo[2,3-d]pyrimidine analogue, 4
JPEG
((2S)-2-{[4-({2-amino-6-ethyl-4-oxo-3H,4H,7H-pyrrol...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
n/an/a420.0n/an/a7.430


Duquesne University



J Med Chem. 49: 1055-65 (2006)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2l
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a540.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2m
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a600.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
GW997
JPEG
(5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE | 5-(ph...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
CSLS
DrugBank
PDB
PubChem
PubMed
n/an/a620.0n/an/a730


GSK



J Med Chem. 44: 2928-32 (2001)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2i
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a620.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
thieno[2,3-d]pyrimidine deriv., 2d
JPEG
           
B.MOAD
DrugBank
GoogleScholar
PDB
UniProtKB/SwissProt
PubChemPubMed
n/an/a840.0n/an/a7.430


Duquesne University



J Med Chem. 52: 4892-902 (2009)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
GW578
JPEG
(5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMIN...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
CSLS
DrugBank
PDB
PubChem
PubMed
n/an/a940.0n/an/a730


GSK



J Med Chem. 44: 2928-32 (2001)

Dihydrofolate Reductase (DHFR)


Homo sapiens (human)
TMP derivative with propargyl-based linker, 27
JPEG
(5-[3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1...)
B.MOAD
DrugBank
GoogleScholar
MMDB
PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
CSLS
PubChem
PubMed
n/an/a1160.0n/an/a725


University of Connecticut



J Med Chem. 51: 7532-40 (2008)

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