new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 171 hits with Last Name = 'macpherson' and Initial = 'dt'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082226
PNG
((2R,3S)-N*4*-((S)-1-Carbamoyl-2,2-dimethyl-propyl)...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H27N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15-17,25,29H,11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t15-,16+,17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 20n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082218
PNG
((2R,3S)-2-Benzo[b]thiophen-2-ylmethyl-N*1*-((S)-1-...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2s1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C22H23N3O5S/c23-20(27)17(10-13-6-2-1-3-7-13)24-21(28)16(19(26)22(29)25-30)12-15-11-14-8-4-5-9-18(14)31-15/h1-9,11,16-17,19,26,30H,10,12H2,(H2,23,27)(H,24,28)(H,25,29)/t16-,17+,19+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 20n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082225
PNG
((2R,3S)-N*4*-((S)-1-Carbamoyl-2,2-dimethyl-propyl)...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C20H26N4O5/c1-20(2,3)16(17(21)26)23-18(27)13(15(25)19(28)24-29)9-11-8-12-6-4-5-7-14(12)22-10-11/h4-8,10,13,15-16,25,29H,9H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)/t13-,15+,16-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 20n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50403718
PNG
(CHEMBL2112477)
Show SMILES CC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H31N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16-,17+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 70n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50403719
PNG
(CHEMBL2111687)
Show SMILES CC(C)(C)[C@H](NC(=O)C(C[C@@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H31N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16+,17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 70n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082221
PNG
((2R,3S)-N*1*-((S)-1-Carbamoyl-2,2-dimethyl-propyl)...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccc(F)cc2c1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H26FN3O5/c1-21(2,3)17(18(23)27)24-19(28)15(16(26)20(29)25-30)9-11-4-5-12-6-7-14(22)10-13(12)8-11/h4-8,10,15-17,26,30H,9H2,1-3H3,(H2,23,27)(H,24,28)(H,25,29)/t15-,16+,17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 80n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082214
PNG
((2R,3S)-2-Benzofuran-2-ylmethyl-3,N*4*-dihydroxy-N...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2o1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C23H25N3O6/c1-24-22(29)18(11-14-7-3-2-4-8-14)25-21(28)17(20(27)23(30)26-31)13-16-12-15-9-5-6-10-19(15)32-16/h2-10,12,17-18,20,27,31H,11,13H2,1H3,(H,24,29)(H,25,28)(H,26,30)/t17-,18+,20+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 100n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50082214
PNG
((2R,3S)-2-Benzofuran-2-ylmethyl-3,N*4*-dihydroxy-N...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2o1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C23H25N3O6/c1-24-22(29)18(11-14-7-3-2-4-8-14)25-21(28)17(20(27)23(30)26-31)13-16-12-15-9-5-6-10-19(15)32-16/h2-10,12,17-18,20,27,31H,11,13H2,1H3,(H,24,29)(H,25,28)(H,26,30)/t17-,18+,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a<100n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082216
PNG
((2R,3S)-N*1*-((S)-1-Carbamoyl-2-phenyl-ethyl)-2-(7...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(F)cc2c1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C24H24FN3O5/c25-18-9-8-16-7-6-15(10-17(16)13-18)11-19(21(29)24(32)28-33)23(31)27-20(22(26)30)12-14-4-2-1-3-5-14/h1-10,13,19-21,29,33H,11-12H2,(H2,26,30)(H,27,31)(H,28,32)/t19-,20+,21+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 100n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50082218
PNG
((2R,3S)-2-Benzo[b]thiophen-2-ylmethyl-N*1*-((S)-1-...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2s1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C22H23N3O5S/c23-20(27)17(10-13-6-2-1-3-7-13)24-21(28)16(19(26)22(29)25-30)12-15-11-14-8-4-5-9-18(14)31-15/h1-9,11,16-17,19,26,30H,10,12H2,(H2,23,27)(H,24,28)(H,25,29)/t16-,17+,19+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 140n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-1)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50344942
PNG
(CHEMBL532 | E-MYCIN E | ERYTHROMYCIN | ERYTHROMYCI...)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |r|
Show InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 25 to 30 mins by time dependent inhibition a...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50082225
PNG
((2R,3S)-N*4*-((S)-1-Carbamoyl-2,2-dimethyl-propyl)...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C20H26N4O5/c1-20(2,3)16(17(21)26)23-18(27)13(15(25)19(28)24-29)9-11-8-12-6-4-5-7-14(12)22-10-11/h4-8,10,13,15-16,25,29H,9H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)/t13-,15+,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 190n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-9)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254851
PNG
(3-Cyclohexyl-1-[4'-((3R,5S)-3,5-dimethyl-piperazin...)
Show SMILES COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@H](C)N[C@H](C)C3)cc2)C(=O)NC2CCCCC2)c1 |r|
Show InChI InChI=1S/C36H48N4O2/c1-27-23-39(24-28(2)37-27)25-30-16-18-31(19-17-30)35-15-8-7-11-32(35)26-40(36(41)38-33-12-5-4-6-13-33)21-20-29-10-9-14-34(22-29)42-3/h7-11,14-19,22,27-28,33,37H,4-6,12-13,20-21,23-26H2,1-3H3,(H,38,41)/t27-,28+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082220
PNG
((2R,3S)-N*1*-((S)-1-Carbamoyl-2-phenyl-ethyl)-2-(6...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2cc(F)ccc2c1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C24H24FN3O5/c25-18-9-8-16-10-15(6-7-17(16)13-18)11-19(21(29)24(32)28-33)23(31)27-20(22(26)30)12-14-4-2-1-3-5-14/h1-10,13,19-21,29,33H,11-12H2,(H2,26,30)(H,27,31)(H,28,32)/t19-,20+,21+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 220n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082229
PNG
((2R,3S)-N*4*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C22H29N3O5/c1-22(2,3)18(21(29)23-4)24-19(27)16(17(26)20(28)25-30)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16-18,26,30H,12H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,18-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 230n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50403718
PNG
(CHEMBL2112477)
Show SMILES CC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H31N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16-,17+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 230n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase(MMP-3)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50403718
PNG
(CHEMBL2112477)
Show SMILES CC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H31N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16-,17+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 230n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-9)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082227
PNG
((2R,3S)-2-Benzothiazol-2-ylmethyl-N*1*-((S)-1-carb...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1nc2ccccc2s1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C21H22N4O5S/c22-19(27)15(10-12-6-2-1-3-7-12)24-20(28)13(18(26)21(29)25-30)11-17-23-14-8-4-5-9-16(14)31-17/h1-9,13,15,18,26,30H,10-11H2,(H2,22,27)(H,24,28)(H,25,29)/t13-,15+,18+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 320n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082217
PNG
((2R,3S)-2,N*1*-Dihydroxy-N*4*-((S)-1-methylcarbamo...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C25H27N3O5/c1-26-24(31)21(15-16-7-3-2-4-8-16)27-23(30)20(22(29)25(32)28-33)14-17-11-12-18-9-5-6-10-19(18)13-17/h2-13,20-22,29,33H,14-15H2,1H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21+,22+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 400n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254851
PNG
(3-Cyclohexyl-1-[4'-((3R,5S)-3,5-dimethyl-piperazin...)
Show SMILES COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@H](C)N[C@H](C)C3)cc2)C(=O)NC2CCCCC2)c1 |r|
Show InChI InChI=1S/C36H48N4O2/c1-27-23-39(24-28(2)37-27)25-30-16-18-31(19-17-30)35-15-8-7-11-32(35)26-40(36(41)38-33-12-5-4-6-13-33)21-20-29-10-9-14-34(22-29)42-3/h7-11,14-19,22,27-28,33,37H,4-6,12-13,20-21,23-26H2,1-3H3,(H,38,41)/t27-,28+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50403719
PNG
(CHEMBL2111687)
Show SMILES CC(C)(C)[C@H](NC(=O)C(C[C@@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H31N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16+,17-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 410n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-9)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254968
PNG
(CHEMBL479418 | [4'-((3R,5S)-3,5-Dimethyl-piperazin...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2C(=O)N2CCC(Cc3ccc(F)cc3)CC2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C32H38FN3O/c1-23-20-35(21-24(2)34-23)22-27-7-11-28(12-8-27)30-5-3-4-6-31(30)32(37)36-17-15-26(16-18-36)19-25-9-13-29(33)14-10-25/h3-14,23-24,26,34H,15-22H2,1-2H3/t23-,24+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50082227
PNG
((2R,3S)-2-Benzothiazol-2-ylmethyl-N*1*-((S)-1-carb...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1nc2ccccc2s1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C21H22N4O5S/c22-19(27)15(10-12-6-2-1-3-7-12)24-20(28)13(18(26)21(29)25-30)11-17-23-14-8-4-5-9-16(14)31-17/h1-9,13,15,18,26,30H,10-11H2,(H2,22,27)(H,24,28)(H,25,29)/t13-,15+,18+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 500n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-1)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254968
PNG
(CHEMBL479418 | [4'-((3R,5S)-3,5-Dimethyl-piperazin...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2C(=O)N2CCC(Cc3ccc(F)cc3)CC2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C32H38FN3O/c1-23-20-35(21-24(2)34-23)22-27-7-11-28(12-8-27)30-5-3-4-6-31(30)32(37)36-17-15-26(16-18-36)19-25-9-13-29(33)14-10-25/h3-14,23-24,26,34H,15-22H2,1-2H3/t23-,24+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082215
PNG
((2R,3S)-N*4*-((S)-1-Carbamoyl-2-phenyl-ethyl)-2,N*...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C24H25N3O5/c25-22(29)20(14-15-6-2-1-3-7-15)26-23(30)19(21(28)24(31)27-32)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-21,28,32H,13-14H2,(H2,25,29)(H,26,30)(H,27,31)/t19-,20+,21+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 600n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50082226
PNG
((2R,3S)-N*4*-((S)-1-Carbamoyl-2,2-dimethyl-propyl)...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H27N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15-17,25,29H,11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t15-,16+,17-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 640n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-9)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082224
PNG
((2R,3S)-N*4*-((S)-1-Carbamoyl-2-phenyl-ethyl)-2,N*...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(O)cc2c1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C24H25N3O6/c25-22(30)20(12-14-4-2-1-3-5-14)26-23(31)19(21(29)24(32)27-33)11-15-6-7-16-8-9-18(28)13-17(16)10-15/h1-10,13,19-21,28-29,33H,11-12H2,(H2,25,30)(H,26,31)(H,27,32)/t19-,20+,21+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 760n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50403718
PNG
(CHEMBL2112477)
Show SMILES CC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H31N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16-,17+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 800n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-1)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50082220
PNG
((2R,3S)-N*1*-((S)-1-Carbamoyl-2-phenyl-ethyl)-2-(6...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2cc(F)ccc2c1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C24H24FN3O5/c25-18-9-8-16-10-15(6-7-17(16)13-18)11-19(21(29)24(32)28-33)23(31)27-20(22(26)30)12-14-4-2-1-3-5-14/h1-10,13,19-21,29,33H,11-12H2,(H2,26,30)(H,27,31)(H,28,32)/t19-,20+,21+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 850n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-9)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254931
PNG
(4'-((3R,5S)-3,5-Dimethyl-piperazin-1-ylmethyl)-bip...)
Show SMILES CCN(CCc1ccccc1)C(=O)c1ccccc1-c1ccc(CN2C[C@H](C)N[C@H](C)C2)cc1 |r|
Show InChI InChI=1S/C30H37N3O/c1-4-33(19-18-25-10-6-5-7-11-25)30(34)29-13-9-8-12-28(29)27-16-14-26(15-17-27)22-32-20-23(2)31-24(3)21-32/h5-17,23-24,31H,4,18-22H2,1-3H3/t23-,24+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 900n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082228
PNG
((2R,3S)-N*4*-((S)-1-Carbamoyl-2,2-dimethyl-propyl)...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ncccc2c1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C20H26N4O5/c1-20(2,3)16(17(21)26)23-18(27)13(15(25)19(28)24-29)10-11-6-7-14-12(9-11)5-4-8-22-14/h4-9,13,15-16,25,29H,10H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)/t13-,15+,16-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50082217
PNG
((2R,3S)-2,N*1*-Dihydroxy-N*4*-((S)-1-methylcarbamo...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C25H27N3O5/c1-26-24(31)21(15-16-7-3-2-4-8-16)27-23(30)20(22(29)25(32)28-33)14-17-11-12-18-9-5-6-10-19(18)13-17/h2-13,20-22,29,33H,14-15H2,1H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21+,22+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-1)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50069587
PNG
((R)-N*1*-((S)-1-Benzylcarbamoyl-2-phenyl-ethyl)-N*...)
Show SMILES ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H31N3O4/c35-29(34-38)20-27(18-24-15-16-25-13-7-8-14-26(25)17-24)30(36)33-28(19-22-9-3-1-4-10-22)31(37)32-21-23-11-5-2-6-12-23/h1-17,27-28,38H,18-21H2,(H,32,37)(H,33,36)(H,34,35)/t27-,28+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50069587
PNG
((R)-N*1*-((S)-1-Benzylcarbamoyl-2-phenyl-ethyl)-N*...)
Show SMILES ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H31N3O4/c35-29(34-38)20-27(18-24-15-16-25-13-7-8-14-26(25)17-24)30(36)33-28(19-22-9-3-1-4-10-22)31(37)32-21-23-11-5-2-6-12-23/h1-17,27-28,38H,18-21H2,(H,32,37)(H,33,36)(H,34,35)/t27-,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-1)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082230
PNG
((2R,3S)-N*1*-((S)-1-Carbamoyl-2,2-dimethyl-propyl)...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2cc(F)c(F)cc2c1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H25F2N3O5/c1-21(2,3)17(18(24)28)25-19(29)13(16(27)20(30)26-31)7-10-4-5-11-8-14(22)15(23)9-12(11)6-10/h4-6,8-9,13,16-17,27,31H,7H2,1-3H3,(H2,24,28)(H,25,29)(H,26,30)/t13-,16+,17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Immunoglobulin epsilon Fc receptor


(Homo sapiens (Human))
BDBM50082231
PNG
((2R,3S)-2-Benzo[b]thiophen-3-ylmethyl-3,N*4*-dihyd...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1csc2ccccc12)[C@H](O)C(=O)NO
Show InChI InChI=1S/C23H25N3O5S/c1-24-22(29)18(11-14-7-3-2-4-8-14)25-21(28)17(20(27)23(30)26-31)12-15-13-32-19-10-6-5-9-16(15)19/h2-10,13,17-18,20,27,31H,11-12H2,1H3,(H,24,29)(H,25,28)(H,26,30)/t17-,18+,20+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against IgE receptor


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50082229
PNG
((2R,3S)-N*4*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C22H29N3O5/c1-22(2,3)18(21(29)23-4)24-19(27)16(17(26)20(28)25-30)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16-18,26,30H,12H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,18-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-1)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 25 to 30 mins by time dependent inhibition a...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254892
PNG
(2-(3-Chloro-phenyl)-N-[4'-((3R,5S)-3,5-dimethyl-pi...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2CN(C)C(=O)Cc2cccc(Cl)c2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-21-17-33(18-22(2)31-21)19-23-11-13-25(14-12-23)28-10-5-4-8-26(28)20-32(3)29(34)16-24-7-6-9-27(30)15-24/h4-15,21-22,31H,16-20H2,1-3H3/t21-,22+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254892
PNG
(2-(3-Chloro-phenyl)-N-[4'-((3R,5S)-3,5-dimethyl-pi...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2CN(C)C(=O)Cc2cccc(Cl)c2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-21-17-33(18-22(2)31-21)19-23-11-13-25(14-12-23)28-10-5-4-8-26(28)20-32(3)29(34)16-24-7-6-9-27(30)15-24/h4-15,21-22,31H,16-20H2,1-3H3/t21-,22+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254931
PNG
(4'-((3R,5S)-3,5-Dimethyl-piperazin-1-ylmethyl)-bip...)
Show SMILES CCN(CCc1ccccc1)C(=O)c1ccccc1-c1ccc(CN2C[C@H](C)N[C@H](C)C2)cc1 |r|
Show InChI InChI=1S/C30H37N3O/c1-4-33(19-18-25-10-6-5-7-11-25)30(34)29-13-9-8-12-28(29)27-16-14-26(15-17-27)22-32-20-23(2)31-24(3)21-32/h5-17,23-24,31H,4,18-22H2,1-3H3/t23-,24+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50403719
PNG
(CHEMBL2111687)
Show SMILES CC(C)(C)[C@H](NC(=O)C(C[C@@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C21H31N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16+,17-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloproteinase(MMP-1)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50344942
PNG
(CHEMBL532 | E-MYCIN E | ERYTHROMYCIN | ERYTHROMYCI...)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |r|
Show InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 0 to 5 mins by time dependent inhibition ass...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254893
PNG
(2-Benzenesulfonyl-N-[4'-((3R,5S)-3,5-dimethyl-pipe...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2CN(C)C(=O)CS(=O)(=O)c2ccccc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C29H35N3O3S/c1-22-17-32(18-23(2)30-22)19-24-13-15-25(16-14-24)28-12-8-7-9-26(28)20-31(3)29(33)21-36(34,35)27-10-5-4-6-11-27/h4-16,22-23,30H,17-21H2,1-3H3/t22-,23+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50082225
PNG
((2R,3S)-N*4*-((S)-1-Carbamoyl-2,2-dimethyl-propyl)...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
Show InChI InChI=1S/C20H26N4O5/c1-20(2,3)16(17(21)26)23-18(27)13(15(25)19(28)24-29)9-11-8-12-6-4-5-7-14(12)22-10-11/h4-8,10,13,15-16,25,29H,9H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)/t13-,15+,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase(MMP-3)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50082220
PNG
((2R,3S)-N*1*-((S)-1-Carbamoyl-2-phenyl-ethyl)-2-(6...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2cc(F)ccc2c1)[C@H](O)C(=O)NO
Show InChI InChI=1S/C24H24FN3O5/c25-18-9-8-16-10-15(6-7-17(16)13-18)11-19(21(29)24(32)28-33)23(31)27-20(22(26)30)12-14-4-2-1-3-5-14/h1-10,13,19-21,29,33H,11-12H2,(H2,26,30)(H,27,31)(H,28,32)/t19-,20+,21+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase(MMP-3)


Bioorg Med Chem Lett 9: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C37
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254971
PNG
(CHEMBL481575 | [4-(4-Chloro-phenylamino)-piperidin...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2C(=O)N2CCC(CC2)Nc2ccc(Cl)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C31H37ClN4O/c1-22-19-35(20-23(2)33-22)21-24-7-9-25(10-8-24)29-5-3-4-6-30(29)31(37)36-17-15-28(16-18-36)34-27-13-11-26(32)12-14-27/h3-14,22-23,28,33-34H,15-21H2,1-2H3/t22-,23+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254999
PNG
(CHEMBL480210 | [4'-((3R,5S)-3,5-Dimethyl-piperazin...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2C(=O)N2CCC(CC2)C(=O)c2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C32H36FN3O2/c1-22-19-35(20-23(2)34-22)21-24-7-9-25(10-8-24)29-5-3-4-6-30(29)32(38)36-17-15-27(16-18-36)31(37)26-11-13-28(33)14-12-26/h3-14,22-23,27,34H,15-21H2,1-2H3/t22-,23+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292984
PNG
(1-[2-(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methy...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)C(C)(C)C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C28H39FN4O/c1-20-17-32(18-21(2)30-20)19-22-5-7-23(8-6-22)28(3,4)27(34)33-15-13-26(14-16-33)31-25-11-9-24(29)10-12-25/h5-12,20-21,26,30-31H,13-19H2,1-4H3/t20-,21+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254999
PNG
(CHEMBL480210 | [4'-((3R,5S)-3,5-Dimethyl-piperazin...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2C(=O)N2CCC(CC2)C(=O)c2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C32H36FN3O2/c1-22-19-35(20-23(2)34-22)21-24-7-9-25(10-8-24)29-5-3-4-6-30(29)32(38)36-17-15-27(16-18-36)31(37)26-11-13-28(33)14-12-26/h3-14,22-23,27,34H,15-21H2,1-2H3/t22-,23+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.80E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 171 total )  |  Next  |  Last  >>
Jump to: