Found 47 hits with Last Name = 'bunce' and Initial = 'ra' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50335530
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5| Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50294211
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5| Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50336512
((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11| Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM18069
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM18070
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM18070
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50336514
((S)-Iclaprim | CHEMBL1673303)Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=C[C@@H](Oc2c1OC)C1CC1 |r,c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50336513
((R)-Iclaprim | 5-[[(2R)-2-cyclopropyl-7,8-dimethox...)Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=C[C@H](Oc2c1OC)C1CC1 |r,c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50335530
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5| Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50335530
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5| Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50294211
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5| Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50294211
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5| Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50336512
((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11| Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50336512
((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11| Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM18069
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 14.4 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Bacillus anthracis) | BDBM18050
(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 | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Bacillus anthracis) | BDBM18050
(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 | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Bacillus anthracis) | BDBM50335531
(1-propyl-2-acryloyl-1,2-dihydrophthalazine | CHEMB...)Show InChI InChI=1S/C14H16N2O/c1-3-7-13-12-9-6-5-8-11(12)10-15-16(13)14(17)4-2/h4-6,8-10,13H,2-3,7H2,1H3 | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Bacillus anthracis) | BDBM50335530
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5| Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
Article
PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50298821
((S)-5-(3-(2-methoxy-2',6'-dimethylbiphenyl-4-yl)bu...)Show SMILES COc1cc(ccc1-c1c(C)cccc1C)[C@H](C)C#Cc1c(C)nc(N)nc1N |r,wU:16.18,(1.34,-3.46,;2.67,-2.68,;2.66,-1.15,;1.33,-.38,;1.32,1.16,;2.64,1.94,;3.98,1.18,;4,-.37,;5.33,-1.13,;6.65,-.35,;6.63,1.19,;7.99,-1.1,;8,-2.65,;6.67,-3.43,;5.33,-2.67,;4,-3.44,;-.01,1.92,;-.02,3.46,;-1.34,1.14,;-2.67,.36,;-4,-.41,;-4,-1.96,;-2.66,-2.73,;-5.33,-2.73,;-6.67,-1.96,;-8,-2.73,;-6.67,-.42,;-5.34,.35,;-5.34,1.89,)| Show InChI InChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 61 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM25826
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N |r| Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 61 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Bacillus anthracis) | BDBM50335532
((E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:4| Show InChI InChI=1S/C26H28N6O3/c1-4-21-20-8-6-5-7-18(20)15-30-32(21)23(33)10-9-17-11-16(13-22(34-2)24(17)35-3)12-19-14-29-26(28)31-25(19)27/h5-11,13-15,21H,4,12H2,1-3H3,(H4,27,28,29,31)/b10-9+/t21-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 96 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Bacillus anthracis) | BDBM50335533
((E)-1-(1-butylphthalazin-2(1H)-yl)-3-(5-((2,4-diam...)Show SMILES CCCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:6| Show InChI InChI=1S/C28H32N6O3/c1-4-5-10-23-22-9-7-6-8-20(22)17-32-34(23)25(35)12-11-19-13-18(15-24(36-2)26(19)37-3)14-21-16-31-28(30)33-27(21)29/h6-9,11-13,15-17,23H,4-5,10,14H2,1-3H3,(H4,29,30,31,33)/b12-11+/t23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Bacillus anthracis) | BDBM18069
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 7.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Bacillus anthracis) | BDBM50095890
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13| Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.02E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50335530
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5| Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of human DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50294211
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5| Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Inhibition of human DHFR |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539104
(CHEMBL4641260)Show SMILES CC1(C)CCNc2ccc(NC(=S)Nc3ccc(cc3)[N+]([O-])=O)cc12 Show InChI InChI=1S/C18H20N4O2S/c1-18(2)9-10-19-16-8-5-13(11-15(16)18)21-17(25)20-12-3-6-14(7-4-12)22(23)24/h3-8,11,19H,9-10H2,1-2H3,(H2,20,21,25) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539105
(CHEMBL4636437)Show SMILES CC1(C)CCNc2ccc(NC(=S)Nc3ccc(cc3)C(F)(F)F)cc12 Show InChI InChI=1S/C19H20F3N3S/c1-18(2)9-10-23-16-8-7-14(11-15(16)18)25-17(26)24-13-5-3-12(4-6-13)19(20,21)22/h3-8,11,23H,9-10H2,1-2H3,(H2,24,25,26) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539106
(CHEMBL4643799)Show SMILES CC1(C)CCNc2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc12 Show InChI InChI=1S/C19H20F3N3OS/c1-18(2)9-10-23-16-8-5-13(11-15(16)18)25-17(27)24-12-3-6-14(7-4-12)26-19(20,21)22/h3-8,11,23H,9-10H2,1-2H3,(H2,24,25,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 5.40E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539107
(CHEMBL4639280)Show SMILES [I-].CC1(C)CC[N+](C)(C)c2ccc(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)cc12 Show InChI InChI=1S/C20H24N4O3/c1-20(2)11-12-24(3,4)18-10-7-15(13-17(18)20)22-19(25)21-14-5-8-16(9-6-14)23(26)27/h5-10,13H,11-12H2,1-4H3,(H-,21,22,25)/p+1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539108
(CHEMBL4649247)Show SMILES CN1c2ccc(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)cc2C(C)(C)C(=O)C1(C)C Show InChI InChI=1S/C21H24N4O4/c1-20(2)16-12-14(8-11-17(16)24(5)21(3,4)18(20)26)23-19(27)22-13-6-9-15(10-7-13)25(28)29/h6-12H,1-5H3,(H2,22,23,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539109
(CHEMBL4634383)Show SMILES CN1c2ccc(NC(=S)Nc3ccc(cc3)[N+]([O-])=O)cc2C(C)(C)C(=O)C1(C)C Show InChI InChI=1S/C21H24N4O3S/c1-20(2)16-12-14(8-11-17(16)24(5)21(3,4)18(20)26)23-19(29)22-13-6-9-15(10-7-13)25(27)28/h6-12H,1-5H3,(H2,22,23,29) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539121
(CHEMBL4646130)Show SMILES CN1c2ccc(NC(=S)Nc3ccc(cc3)[N+]([O-])=O)cc2C(C)(C)CC1(C)C Show InChI InChI=1S/C21H26N4O2S/c1-20(2)13-21(3,4)24(5)18-11-8-15(12-17(18)20)23-19(28)22-14-6-9-16(10-7-14)25(26)27/h6-12H,13H2,1-5H3,(H2,22,23,28) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539111
(CHEMBL4646109)Show SMILES CN1c2ccc(NC(=S)Nc3ccc(cc3)C(F)(F)F)cc2C(C)(C)C(=O)C1(C)C Show InChI InChI=1S/C22H24F3N3OS/c1-20(2)16-12-15(10-11-17(16)28(5)21(3,4)18(20)29)27-19(30)26-14-8-6-13(7-9-14)22(23,24)25/h6-12H,1-5H3,(H2,26,27,30) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539112
(CHEMBL4647600)Show SMILES CN1c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2C(C)(C)C(=O)C1(C)C Show InChI InChI=1S/C22H24F3N3O3/c1-20(2)16-12-14(8-11-17(16)28(5)21(3,4)18(20)29)27-19(30)26-13-6-9-15(10-7-13)31-22(23,24)25/h6-12H,1-5H3,(H2,26,27,30) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539113
(CHEMBL4649123)Show SMILES CN1c2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2C(C)(C)C(=O)C1(C)C Show InChI InChI=1S/C22H24F3N3O2S/c1-20(2)16-12-14(8-11-17(16)28(5)21(3,4)18(20)29)27-19(31)26-13-6-9-15(10-7-13)30-22(23,24)25/h6-12H,1-5H3,(H2,26,27,31) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539114
(CHEMBL4634892)Show SMILES CN1c2ccc(NC(=O)Nc3ccc(N)cc3)cc2C(C)(C)C(=O)C1(C)C Show InChI InChI=1S/C21H26N4O2/c1-20(2)16-12-15(10-11-17(16)25(5)21(3,4)18(20)26)24-19(27)23-14-8-6-13(22)7-9-14/h6-12H,22H2,1-5H3,(H2,23,24,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539115
(CHEMBL4635080)Show SMILES CN1c2ccc(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)cc2C(C)(C)C(O)C1(C)C Show InChI InChI=1S/C21H26N4O4/c1-20(2)16-12-14(8-11-17(16)24(5)21(3,4)18(20)26)23-19(27)22-13-6-9-15(10-7-13)25(28)29/h6-12,18,26H,1-5H3,(H2,22,23,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539116
(CHEMBL4648147)Show SMILES CN1c2ccc(NC(=S)Nc3ccc(cc3)[N+]([O-])=O)cc2C(C)(C)C(O)C1(C)C Show InChI InChI=1S/C21H26N4O3S/c1-20(2)16-12-14(8-11-17(16)24(5)21(3,4)18(20)26)23-19(29)22-13-6-9-15(10-7-13)25(27)28/h6-12,18,26H,1-5H3,(H2,22,23,29) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539117
(CHEMBL4648396)Show SMILES CN1c2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C(C)(C)C(O)C1(C)C Show InChI InChI=1S/C22H26F3N3O2/c1-20(2)16-12-15(10-11-17(16)28(5)21(3,4)18(20)29)27-19(30)26-14-8-6-13(7-9-14)22(23,24)25/h6-12,18,29H,1-5H3,(H2,26,27,30) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539118
(CHEMBL4643228)Show SMILES CN1c2ccc(NC(=S)Nc3ccc(cc3)C(F)(F)F)cc2C(C)(C)C(O)C1(C)C Show InChI InChI=1S/C22H26F3N3OS/c1-20(2)16-12-15(10-11-17(16)28(5)21(3,4)18(20)29)27-19(30)26-14-8-6-13(7-9-14)22(23,24)25/h6-12,18,29H,1-5H3,(H2,26,27,30) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539119
(CHEMBL4635630)Show SMILES CN1c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2C(C)(C)C(O)C1(C)C Show InChI InChI=1S/C22H26F3N3O3/c1-20(2)16-12-14(8-11-17(16)28(5)21(3,4)18(20)29)27-19(30)26-13-6-9-15(10-7-13)31-22(23,24)25/h6-12,18,29H,1-5H3,(H2,26,27,30) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539120
(CHEMBL4642813)Show SMILES CN1c2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2C(C)(C)C(O)C1(C)C Show InChI InChI=1S/C22H26F3N3O2S/c1-20(2)16-12-14(8-11-17(16)28(5)21(3,4)18(20)29)27-19(31)26-13-6-9-15(10-7-13)30-22(23,24)25/h6-12,18,29H,1-5H3,(H2,26,27,31) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539103
(CHEMBL4636754)Show SMILES CC1(C)CCNc2ccc(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)cc12 Show InChI InChI=1S/C18H20N4O3/c1-18(2)9-10-19-16-8-5-13(11-15(16)18)21-17(23)20-12-3-6-14(7-4-12)22(24)25/h3-8,11,19H,9-10H2,1-2H3,(H2,20,21,23) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539102
(CHEMBL7075)Show SMILES CC1(C)CC(C)(C)c2cc(N\C(S)=N\c3ccc(cc3)[N+]([O-])=O)ccc2S1 Show InChI InChI=1S/C20H23N3O2S2/c1-19(2)12-20(3,4)27-17-10-7-14(11-16(17)19)22-18(26)21-13-5-8-15(9-6-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,26) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Stress-70 protein, mitochondrial
(Homo sapiens) | BDBM50539110
(CHEMBL4634635)Show SMILES CN1c2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C(C)(C)C(=O)C1(C)C Show InChI InChI=1S/C22H24F3N3O2/c1-20(2)16-12-15(10-11-17(16)28(5)21(3,4)18(20)29)27-19(30)26-14-8-6-13(7-9-14)22(23,24)25/h6-12H,1-5H3,(H2,26,27,30) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description
Binding affinity to mortalin substrate binding domain (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115244
BindingDB Entry DOI: 10.7270/Q2WD443B |
More data for this
Ligand-Target Pair | |
Search and Browse
