Found 425 hits with Last Name = 'nagaraja' and Initial = 'n' 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 |
|---|
Collagenase 3
(Homo sapiens (Human)) | BDBM50325338
((S)-N-(3-(5-(2-(methylamino)-2-oxo-1-(tetrahydro-2...)Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2cccc(n2)C(F)(F)F)c1)C1CCOCC1 |r| Show InChI InChI=1S/C27H27F3N4O5/c1-31-26(37)23(17-10-12-38-13-11-17)34-25(36)21-9-8-20(39-21)18-5-2-4-16(14-18)15-32-24(35)19-6-3-7-22(33-19)27(28,29)30/h2-9,14,17,23H,10-13,15H2,1H3,(H,31,37)(H,32,35)(H,34,36)/t23-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325334
((S)-N-(3-(5-(2-(methylamino)-2-oxo-1-(tetrahydro-2...)Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(n2)C(F)(F)F)c1)C1CCOCC1 |r| Show InChI InChI=1S/C26H26F3N5O5/c1-30-24(37)21(16-8-11-38-12-9-16)34-23(36)20-6-5-19(39-20)17-4-2-3-15(13-17)14-32-22(35)18-7-10-31-25(33-18)26(27,28)29/h2-7,10,13,16,21H,8-9,11-12,14H2,1H3,(H,30,37)(H,32,35)(H,34,36)/t21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325342
((R)-2-chloro-N-(3-(5-(1-cyclohexyl-2-(methylamino)...)Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(Cl)n2)c1)C1CCCCC1 |r| Show InChI InChI=1S/C26H28ClN5O4/c1-28-25(35)22(17-7-3-2-4-8-17)32-24(34)21-11-10-20(36-21)18-9-5-6-16(14-18)15-30-23(33)19-12-13-29-26(27)31-19/h5-6,9-14,17,22H,2-4,7-8,15H2,1H3,(H,28,35)(H,30,33)(H,32,34)/t22-/m1/s1 | 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 | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325347
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2cccc(C)n2)c1)C1CCCCC1 |r| Show InChI InChI=1S/C28H32N4O4/c1-18-8-6-13-22(31-18)26(33)30-17-19-9-7-12-21(16-19)23-14-15-24(36-23)27(34)32-25(28(35)29-2)20-10-4-3-5-11-20/h6-9,12-16,20,25H,3-5,10-11,17H2,1-2H3,(H,29,35)(H,30,33)(H,32,34)/t25-/m1/s1 | 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 | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325333
((S)-N-(3-(5-(3-hydroxy-3-methyl-1-(methylamino)-1-...)Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(n2)C(F)(F)F)c1)C(C)(C)O |r| Show InChI InChI=1S/C24H24F3N5O5/c1-23(2,36)18(21(35)28-3)32-20(34)17-8-7-16(37-17)14-6-4-5-13(11-14)12-30-19(33)15-9-10-29-22(31-15)24(25,26)27/h4-11,18,36H,12H2,1-3H3,(H,28,35)(H,30,33)(H,32,34)/t18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396463
(CHEMBL2170611)Show SMILES CC(=O)N1CCC(CC1)c1cc(C)c(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O2/c1-9-7-13(11-3-5-24(6-4-11)10(2)25)14(17(18,19)20)8-12(9)15(26)23-16(21)22/h7-8,11H,3-6H2,1-2H3,(H4,21,22,23,26) | PDB
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 | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325340
((S)-N-(3-(5-(3-methyl-1-(methylamino)-1-oxobutan-2...)Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2cccc(n2)C(F)(F)F)c1)C(C)C |r| Show InChI InChI=1S/C25H25F3N4O4/c1-14(2)21(24(35)29-3)32-23(34)19-11-10-18(36-19)16-7-4-6-15(12-16)13-30-22(33)17-8-5-9-20(31-17)25(26,27)28/h4-12,14,21H,13H2,1-3H3,(H,29,35)(H,30,33)(H,32,34)/t21-/m0/s1 | 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 | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396469
(CHEMBL2170610)Show SMILES CC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325341
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(n2)C(F)(F)F)c1)C1CCCCC1 |r| Show InChI InChI=1S/C27H28F3N5O4/c1-31-25(38)22(17-7-3-2-4-8-17)35-24(37)21-11-10-20(39-21)18-9-5-6-16(14-18)15-33-23(36)19-12-13-32-26(34-19)27(28,29)30/h5-6,9-14,17,22H,2-4,7-8,15H2,1H3,(H,31,38)(H,33,36)(H,35,37)/t22-/m1/s1 | 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 | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325352
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2csc(C)n2)c1)C1CCCCC1 |r| Show InChI InChI=1S/C26H30N4O4S/c1-16-29-20(15-35-16)24(31)28-14-17-7-6-10-19(13-17)21-11-12-22(34-21)25(32)30-23(26(33)27-2)18-8-4-3-5-9-18/h6-7,10-13,15,18,23H,3-5,8-9,14H2,1-2H3,(H,27,33)(H,28,31)(H,30,32)/t23-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325351
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccccn2)c1)C1CCCCC1 |r| Show InChI InChI=1S/C27H30N4O4/c1-28-27(34)24(19-9-3-2-4-10-19)31-26(33)23-14-13-22(35-23)20-11-7-8-18(16-20)17-30-25(32)21-12-5-6-15-29-21/h5-8,11-16,19,24H,2-4,9-10,17H2,1H3,(H,28,34)(H,30,32)(H,31,33)/t24-/m1/s1 | 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 | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325346
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2cccc(n2)C(F)(F)F)c1)C1CCCCC1 |r| Show InChI InChI=1S/C28H29F3N4O4/c1-32-27(38)24(18-8-3-2-4-9-18)35-26(37)22-14-13-21(39-22)19-10-5-7-17(15-19)16-33-25(36)20-11-6-12-23(34-20)28(29,30)31/h5-7,10-15,18,24H,2-4,8-9,16H2,1H3,(H,32,38)(H,33,36)(H,35,37)/t24-/m1/s1 | 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 | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325336
((S)-N-(3-(5-(3-methyl-1-(methylamino)-1-oxobutan-2...)Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(n2)C(F)(F)F)c1)C(C)C |r| Show InChI InChI=1S/C24H24F3N5O4/c1-13(2)19(22(35)28-3)32-21(34)18-8-7-17(36-18)15-6-4-5-14(11-15)12-30-20(33)16-9-10-29-23(31-16)24(25,26)27/h4-11,13,19H,12H2,1-3H3,(H,28,35)(H,30,33)(H,32,34)/t19-/m0/s1 | 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 | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
S-adenosylmethionine synthase isoform type-2
(Human) | BDBM50604362
(CHEMBL5185760)Show SMILES CCNc1ccc2cn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI: 10.7270/Q28K7F57 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325348
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccncn2)c1)C1CCCCC1 |r| Show InChI InChI=1S/C26H29N5O4/c1-27-26(34)23(18-7-3-2-4-8-18)31-25(33)22-11-10-21(35-22)19-9-5-6-17(14-19)15-29-24(32)20-12-13-28-16-30-20/h5-6,9-14,16,18,23H,2-4,7-8,15H2,1H3,(H,27,34)(H,29,32)(H,31,33)/t23-/m1/s1 | 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 | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396471
(CHEMBL2170608)Show SMILES COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26) | PDB
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 | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
S-adenosylmethionine synthase isoform type-2
(Human) | BDBM50604357
(CHEMBL5177250)Show SMILES Cn1cc2cc(ccc2n1)-n1cc2ccc(NCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI: 10.7270/Q28K7F57 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325359
((R)-N-(1-cyclohexyl-2-(methylamino)-2-oxoethyl)-5-...)Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccc(C)o2)c1)C1CCCCC1 |r| Show InChI InChI=1S/C27H31N3O5/c1-17-11-12-22(34-17)25(31)29-16-18-7-6-10-20(15-18)21-13-14-23(35-21)26(32)30-24(27(33)28-2)19-8-4-3-5-9-19/h6-7,10-15,19,24H,3-5,8-9,16H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)/t24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396470
(CHEMBL2170609)Show SMILES CCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O2/c1-2-14(25)24-7-5-10(6-8-24)12-4-3-11(15(26)23-16(21)22)9-13(12)17(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H4,21,22,23,26) | PDB
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 | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
S-adenosylmethionine synthase isoform type-2
(Human) | BDBM50604360
(CHEMBL5187048)Show SMILES Cn1cc2cc(ccc2n1)-n1cc2ccc(OCC(F)F)nc2c(-c2ccc(Cl)cc2)c1=O | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI: 10.7270/Q28K7F57 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396436
(CHEMBL2170615)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccc(cc2)S(N)(=O)=O)c(c1)C(F)(F)F Show InChI InChI=1S/C21H22F3N5O4S/c22-21(23,24)17-11-14(18(30)28-20(25)26)3-6-16(17)12-7-9-29(10-8-12)19(31)13-1-4-15(5-2-13)34(27,32)33/h1-6,11-12H,7-10H2,(H2,27,32,33)(H4,25,26,28,30) | PDB
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 | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396435
(CHEMBL2170617)Show SMILES Cn1ccnc1C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C19H21F3N6O2/c1-27-9-6-25-15(27)17(30)28-7-4-11(5-8-28)13-3-2-12(16(29)26-18(23)24)10-14(13)19(20,21)22/h2-3,6,9-11H,4-5,7-8H2,1H3,(H4,23,24,26,29) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
S-adenosylmethionine synthase isoform type-2
(Human) | BDBM50604356
(CHEMBL5178902)Show SMILES Cn1cc2cc(ccc2n1)-n1cc2cnc(NCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O | PDB
UniProtKB/SwissProt
GoogleScholar
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| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI: 10.7270/Q28K7F57 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396464
(CHEMBL2170603)Show SMILES CC(=O)N1CCC(CC1)c1cc(C)c(cc1S(C)(=O)=O)C(=O)NC(N)=N Show InChI InChI=1S/C17H24N4O4S/c1-10-8-14(12-4-6-21(7-5-12)11(2)22)15(26(3,24)25)9-13(10)16(23)20-17(18)19/h8-9,12H,4-7H2,1-3H3,(H4,18,19,20,23) | PDB
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 | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396443
(CHEMBL2170632)Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C22H23F3N4O4S/c1-34(32,33)16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30) | PDB
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 | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396465
(CHEMBL2169894)Show SMILES CCC(=O)N1CCC(CC1)c1cc(C)c(cc1S(C)(=O)=O)C(=O)NC(N)=N Show InChI InChI=1S/C18H26N4O4S/c1-4-16(23)22-7-5-12(6-8-22)14-9-11(2)13(17(24)21-18(19)20)10-15(14)27(3,25)26/h9-10,12H,4-8H2,1-3H3,(H4,19,20,21,24) | PDB
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 | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396472
(CHEMBL2170607)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)C2CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26) | PDB
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 | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396440
(CHEMBL2170636)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2cccnc2)c(c1)C(F)(F)F Show InChI InChI=1S/C20H20F3N5O2/c21-20(22,23)16-10-13(17(29)27-19(24)25)3-4-15(16)12-5-8-28(9-6-12)18(30)14-2-1-7-26-11-14/h1-4,7,10-12H,5-6,8-9H2,(H4,24,25,27,29) | PDB
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 | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396439
(CHEMBL2170637)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccccn2)c(c1)C(F)(F)F Show InChI InChI=1S/C20H20F3N5O2/c21-20(22,23)15-11-13(17(29)27-19(24)25)4-5-14(15)12-6-9-28(10-7-12)18(30)16-3-1-2-8-26-16/h1-5,8,11-12H,6-7,9-10H2,(H4,24,25,27,29) | PDB
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 | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396434
(CHEMBL2170618)Show SMILES Cn1cncc1C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C19H21F3N6O2/c1-27-10-25-9-15(27)17(30)28-6-4-11(5-7-28)13-3-2-12(16(29)26-18(23)24)8-14(13)19(20,21)22/h2-3,8-11H,4-7H2,1H3,(H4,23,24,26,29) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396441
(CHEMBL2170635)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccncc2)c(c1)C(F)(F)F Show InChI InChI=1S/C20H20F3N5O2/c21-20(22,23)16-11-14(17(29)27-19(24)25)1-2-15(16)12-5-9-28(10-6-12)18(30)13-3-7-26-8-4-13/h1-4,7-8,11-12H,5-6,9-10H2,(H4,24,25,27,29) | PDB
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 | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396437
(CHEMBL2170639)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccc(=O)[nH]c2)c(c1)C(F)(F)F Show InChI InChI=1S/C20H20F3N5O3/c21-20(22,23)15-9-12(17(30)27-19(24)25)1-3-14(15)11-5-7-28(8-6-11)18(31)13-2-4-16(29)26-10-13/h1-4,9-11H,5-8H2,(H,26,29)(H4,24,25,27,30) | PDB
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 | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396468
(CHEMBL2170612)Show SMILES COc1cc(C2CCN(CC2)C(C)=O)c(cc1C(=O)NC(N)=N)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-9(25)24-5-3-10(4-6-24)11-8-14(27-2)12(15(26)23-16(21)22)7-13(11)17(18,19)20/h7-8,10H,3-6H2,1-2H3,(H4,21,22,23,26) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396449
(CHEMBL2170628)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccc(O)cc2)c(c1)C(F)(F)F Show InChI InChI=1S/C21H21F3N4O3/c22-21(23,24)17-11-14(18(30)27-20(25)26)3-6-16(17)12-7-9-28(10-8-12)19(31)13-1-4-15(29)5-2-13/h1-6,11-12,29H,7-10H2,(H4,25,26,27,30) | PDB
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 | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
S-adenosylmethionine synthase isoform type-2
(Human) | BDBM50604355
(CHEMBL5207988)Show SMILES Cc1nc2ccc(cc2n1C)-n1cc2cnc(NCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI: 10.7270/Q28K7F57 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396466
(CHEMBL2170614)Show SMILES CC(=O)N1CCC(CC1)c1ccc(cc1S(C)(=O)=O)C(=O)NC(N)=N Show InChI InChI=1S/C16H22N4O4S/c1-10(21)20-7-5-11(6-8-20)13-4-3-12(15(22)19-16(17)18)9-14(13)25(2,23)24/h3-4,9,11H,5-8H2,1-2H3,(H4,17,18,19,22) | PDB
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 | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
S-adenosylmethionine synthase isoform type-2
(Human) | BDBM50604348
(CHEMBL5170690)Show SMILES COc1ccc(cc1)-n1cc2cnc(NCC(F)(F)F)nc2c(-c2ccc(Br)cc2)c1=O | PDB
UniProtKB/SwissProt
GoogleScholar
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| Purchase
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PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI: 10.7270/Q28K7F57 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396436
(CHEMBL2170615)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccc(cc2)S(N)(=O)=O)c(c1)C(F)(F)F Show InChI InChI=1S/C21H22F3N5O4S/c22-21(23,24)17-11-14(18(30)28-20(25)26)3-6-16(17)12-7-9-29(10-8-12)19(31)13-1-4-15(5-2-13)34(27,32)33/h1-6,11-12H,7-10H2,(H2,27,32,33)(H4,25,26,28,30) | PDB
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 | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 min... |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
S-adenosylmethionine synthase isoform type-2
(Human) | BDBM50604361
(CHEMBL5207874)Show SMILES CCOc1ccc2cn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI: 10.7270/Q28K7F57 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325355
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccn(C)n2)c1)C1CCCCC1 |r| Show InChI InChI=1S/C26H31N5O4/c1-27-26(34)23(18-8-4-3-5-9-18)29-25(33)22-12-11-21(35-22)19-10-6-7-17(15-19)16-28-24(32)20-13-14-31(2)30-20/h6-7,10-15,18,23H,3-5,8-9,16H2,1-2H3,(H,27,34)(H,28,32)(H,29,33)/t23-/m1/s1 | 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 | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396446
(CHEMBL2170629)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccc(cc2)C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C22H20F3N5O2/c23-22(24,25)18-11-16(19(31)29-21(27)28)5-6-17(18)14-7-9-30(10-8-14)20(32)15-3-1-13(12-26)2-4-15/h1-6,11,14H,7-10H2,(H4,27,28,29,31) | PDB
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 | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325337
((S)-N-(3-(5-(3-hydroxy-3-methyl-1-(methylamino)-1-...)Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2cccc(n2)C(F)(F)F)c1)C(C)(C)O |r| Show InChI InChI=1S/C25H25F3N4O5/c1-24(2,36)20(23(35)29-3)32-22(34)18-11-10-17(37-18)15-7-4-6-14(12-15)13-30-21(33)16-8-5-9-19(31-16)25(26,27)28/h4-12,20,36H,13H2,1-3H3,(H,29,35)(H,30,33)(H,32,34)/t20-/m1/s1 | 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 | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396437
(CHEMBL2170639)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccc(=O)[nH]c2)c(c1)C(F)(F)F Show InChI InChI=1S/C20H20F3N5O3/c21-20(22,23)15-9-12(17(30)27-19(24)25)1-3-14(15)11-5-7-28(8-6-11)18(31)13-2-4-16(29)26-10-13/h1-4,9-11H,5-8H2,(H,26,29)(H4,24,25,27,30) | PDB
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 | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 min... |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396438
(CHEMBL2170638)Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccc(cc2)C(N)=O)c(c1)C(F)(F)F Show InChI InChI=1S/C22H22F3N5O3/c23-22(24,25)17-11-15(19(32)29-21(27)28)5-6-16(17)12-7-9-30(10-8-12)20(33)14-3-1-13(2-4-14)18(26)31/h1-6,11-12H,7-10H2,(H2,26,31)(H4,27,28,29,32) | PDB
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 | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325343
((R)-2-chloro-N-(3-(5-(1-cyclohexyl-2-(methylamino)...)Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(Cl)c2)c1)C1CCCCC1 |r| Show InChI InChI=1S/C27H29ClN4O4/c1-29-27(35)24(18-7-3-2-4-8-18)32-26(34)22-11-10-21(36-22)19-9-5-6-17(14-19)16-31-25(33)20-12-13-30-23(28)15-20/h5-6,9-15,18,24H,2-4,7-8,16H2,1H3,(H,29,35)(H,31,33)(H,32,34)/t24-/m1/s1 | 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 | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396447
(CHEMBL2170616)Show SMILES Cc1cc(nn1C)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C20H23F3N6O2/c1-11-9-16(27-28(11)2)18(31)29-7-5-12(6-8-29)14-4-3-13(17(30)26-19(24)25)10-15(14)20(21,22)23/h3-4,9-10,12H,5-8H2,1-2H3,(H4,24,25,26,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396463
(CHEMBL2170611)Show SMILES CC(=O)N1CCC(CC1)c1cc(C)c(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O2/c1-9-7-13(11-3-5-24(6-4-11)10(2)25)14(17(18,19)20)8-12(9)15(26)23-16(21)22/h7-8,11H,3-6H2,1-2H3,(H4,21,22,23,26) | PDB
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 | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 min... |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50325339
((S)-N-(3-(5-(1-cyclopropyl-2-(methylamino)-2-oxoet...)Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2cccc(n2)C(F)(F)F)c1)C1CC1 |r| Show InChI InChI=1S/C25H23F3N4O4/c1-29-24(35)21(15-8-9-15)32-23(34)19-11-10-18(36-19)16-5-2-4-14(12-16)13-30-22(33)17-6-3-7-20(31-17)25(26,27)28/h2-7,10-12,15,21H,8-9,13H2,1H3,(H,29,35)(H,30,33)(H,32,34)/t21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 |
Bioorg Med Chem Lett 20: 5039-43 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396462
(SABIPORIDE)Show SMILES NC(=N)NC(=O)c1ccc(N2CCN(CC2)C(=O)c2ccc[nH]2)c(c1)C(F)(F)F Show InChI InChI=1S/C18H19F3N6O2/c19-18(20,21)12-10-11(15(28)25-17(22)23)3-4-14(12)26-6-8-27(9-7-26)16(29)13-2-1-5-24-13/h1-5,10,24H,6-9H2,(H4,22,23,25,28) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 1
(Homo sapiens (Human)) | BDBM50396473
(CHEMBL2170606)Show SMILES CC(C)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C18H23F3N4O2/c1-10(2)16(27)25-7-5-11(6-8-25)13-4-3-12(15(26)24-17(22)23)9-14(13)18(19,20)21/h3-4,9-11H,5-8H2,1-2H3,(H4,22,23,24,26) | PDB
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 | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins |
J Med Chem 55: 7114-40 (2012)
Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430 |
More data for this
Ligand-Target Pair | |
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