Found 120 hits with Last Name = 'de pascual-teresa' and Initial = 'b' 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 |
|---|
Interstitial collagenase
(Homo sapiens (Human)) | BDBM50028942
(CHEMBL1235735)Show SMILES ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP1 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Matrilysin
(Homo sapiens (Human)) | BDBM50028945
(CHEMBL1738911)Show SMILES ON(C=O)[C@@H](CCCc1ncccn1)CS(=O)(=O)N1CCN(CC1)c1ccc(Br)cn1 |r| Show InChI InChI=1S/C19H25BrN6O4S/c20-16-5-6-19(23-13-16)24-9-11-25(12-10-24)31(29,30)14-17(26(28)15-27)3-1-4-18-21-7-2-8-22-18/h2,5-8,13,15,17,28H,1,3-4,9-12,14H2/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 79 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP7 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Matrilysin
(Homo sapiens (Human)) | BDBM50028944
(CHEMBL1738910)Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP7 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Collagenase 3
(Homo sapiens (Human)) | BDBM50265079
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1 Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 0.670 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50539774
(CHEMBL4648157)Show SMILES COc1ccc(cn1)-c1cc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2c1 Show InChI InChI=1S/C25H26N6O4S/c1-30(25-27-13-19(14-28-25)24(32)29-33)15-20-10-18-9-17(16-3-4-22(34-2)26-12-16)11-21(23(18)36-20)31-5-7-35-8-6-31/h3-4,9-14,33H,5-8,15H2,1-2H3,(H,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of HDAC1 (unknown origin) |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50028940
(CHEMBL3359657)Show SMILES CN(C)c1ccc(cc1)-c1cn(nn1)-c1ccc(cc1)S(=O)(=O)C1(CCNCC1)C(=O)NO Show InChI InChI=1S/C22H26N6O4S/c1-27(2)17-5-3-16(4-6-17)20-15-28(26-24-20)18-7-9-19(10-8-18)33(31,32)22(21(29)25-30)11-13-23-14-12-22/h3-10,15,23,30H,11-14H2,1-2H3,(H,25,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP2 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha 3
(Homo sapiens) | BDBM50539771
(CHEMBL4649511)Show SMILES OC(=O)C(F)(F)F.ONC(=O)CCCCCCCNc1nc2cc(ccc2c2cnccc12)C(O)=O Show InChI InChI=1S/C21H24N4O4/c26-19(25-29)6-4-2-1-3-5-10-23-20-16-9-11-22-13-17(16)15-8-7-14(21(27)28)12-18(15)24-20/h7-9,11-13,29H,1-6,10H2,(H,23,24)(H,25,26)(H,27,28) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate preincubated for 30 mins followed by substrate addition and measured after ... |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha 3
(Homo sapiens) | BDBM50335638
(5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-...)Show SMILES OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21 Show InChI InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate preincubated for 30 mins followed by substrate addition and measured after ... |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50539773
(CHEMBL4637274)Show SMILES COc1cc2cccc(Nc3cccc(c3)C#C)c2cc1OCCCCCCC(=O)NO Show InChI InChI=1S/C26H28N2O4/c1-3-19-10-8-12-21(16-19)27-23-13-9-11-20-17-24(31-2)25(18-22(20)23)32-15-7-5-4-6-14-26(29)28-30/h1,8-13,16-18,27,30H,4-7,14-15H2,2H3,(H,28,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of EGFR (unknown origin) |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50028941
(CHEMBL3359658)Show SMILES CC(C)N(C)c1ccc(cc1)-c1cn(nn1)-c1ccc(cc1)S(=O)(=O)C1(CCNCC1)C(=O)NO Show InChI InChI=1S/C24H30N6O4S/c1-17(2)29(3)19-6-4-18(5-7-19)22-16-30(28-26-22)20-8-10-21(11-9-20)35(33,34)24(23(31)27-32)12-14-25-15-13-24/h4-11,16-17,25,32H,12-15H2,1-3H3,(H,27,31) | PDB
MMDB
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 |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP2 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50539771
(CHEMBL4649511)Show SMILES OC(=O)C(F)(F)F.ONC(=O)CCCCCCCNc1nc2cc(ccc2c2cnccc12)C(O)=O Show InChI InChI=1S/C21H24N4O4/c26-19(25-29)6-4-2-1-3-5-10-23-20-16-9-11-22-13-17(16)15-8-7-14(21(27)28)12-18(15)24-20/h7-9,11-13,29H,1-6,10H2,(H,23,24)(H,25,26)(H,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 30 mins by fluorescence based assay |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha 3
(Homo sapiens) | BDBM50539769
(CHEMBL4637423)Show SMILES OC(=O)C(F)(F)F.ONC(=O)CCCCCNc1nc2cc(ccc2c2cnccc12)C(O)=O Show InChI InChI=1S/C19H20N4O4/c24-17(23-27)4-2-1-3-8-21-18-14-7-9-20-11-15(14)13-6-5-12(19(25)26)10-16(13)22-18/h5-7,9-11,27H,1-4,8H2,(H,21,22)(H,23,24)(H,25,26) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate preincubated for 30 mins followed by substrate addition and measured after ... |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50539773
(CHEMBL4637274)Show SMILES COc1cc2cccc(Nc3cccc(c3)C#C)c2cc1OCCCCCCC(=O)NO Show InChI InChI=1S/C26H28N2O4/c1-3-19-10-8-12-21(16-19)27-23-13-9-11-20-17-24(31-2)25(18-22(20)23)32-15-7-5-4-6-14-26(29)28-30/h1,8-13,16-18,27,30H,4-7,14-15H2,2H3,(H,28,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of HDAC1 (unknown origin) |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 30 mins by fluorescence based assay |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B
(Marthasterias glacialis (starfish)) | BDBM7478
(2-chloro-4-[(2-{[(1R)-1-(hydroxymethyl)-2-methylpr...)Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | 30 |
Universidad San Pablo CEU
| Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-33P] ATP. 33... |
J Med Chem 48: 6843-54 (2005)
Article DOI: 10.1021/jm058013g
BindingDB Entry DOI: 10.7270/Q2GH9G44 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM16596
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50539771
(CHEMBL4649511)Show SMILES OC(=O)C(F)(F)F.ONC(=O)CCCCCCCNc1nc2cc(ccc2c2cnccc12)C(O)=O Show InChI InChI=1S/C21H24N4O4/c26-19(25-29)6-4-2-1-3-5-10-23-20-16-9-11-22-13-17(16)15-8-7-14(21(27)28)12-18(15)24-20/h7-9,11-13,29H,1-6,10H2,(H,23,24)(H,25,26)(H,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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 |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 using fluorogenic substrate incubated for 30 mins by fluorescence based assay |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha 3
(Homo sapiens) | BDBM50539770
(CHEMBL4645915)Show SMILES OC(=O)C(F)(F)F.ONC(=O)CCCCCCNc1nc2cc(ccc2c2cnccc12)C(O)=O Show InChI InChI=1S/C20H22N4O4/c25-18(24-28)5-3-1-2-4-9-22-19-15-8-10-21-12-16(15)14-7-6-13(20(26)27)11-17(14)23-19/h6-8,10-12,28H,1-5,9H2,(H,22,23)(H,24,25)(H,26,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate preincubated for 30 mins followed by substrate addition and measured after ... |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50539773
(CHEMBL4637274)Show SMILES COc1cc2cccc(Nc3cccc(c3)C#C)c2cc1OCCCCCCC(=O)NO Show InChI InChI=1S/C26H28N2O4/c1-3-19-10-8-12-21(16-19)27-23-13-9-11-20-17-24(31-2)25(18-22(20)23)32-15-7-5-4-6-14-26(29)28-30/h1,8-13,16-18,27,30H,4-7,14-15H2,2H3,(H,28,29) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of HER2 (unknown origin) |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50539774
(CHEMBL4648157)Show SMILES COc1ccc(cn1)-c1cc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2c1 Show InChI InChI=1S/C25H26N6O4S/c1-30(25-27-13-19(14-28-25)24(32)29-33)15-20-10-18-9-17(16-3-4-22(34-2)26-12-16)11-21(23(18)36-20)31-5-7-35-8-6-31/h3-4,9-14,33H,5-8,15H2,1-2H3,(H,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha 3
(Homo sapiens) | BDBM50539772
(CHEMBL4637976)Show SMILES OC(=O)C(F)(F)F.ONC(=O)CCCCCCCCNc1nc2cc(ccc2c2cnccc12)C(O)=O Show InChI InChI=1S/C22H26N4O4/c27-20(26-30)7-5-3-1-2-4-6-11-24-21-17-10-12-23-14-18(17)16-9-8-15(22(28)29)13-19(16)25-21/h8-10,12-14,30H,1-7,11H2,(H,24,25)(H,26,27)(H,28,29) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate preincubated for 30 mins followed by substrate addition and measured after ... |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50466120
(CHEMBL4277595)Show SMILES COCCN\C(=C1\N=C(C)N(CCOC)C1=O)c1cc2ccccc2[nH]1 |t:7| Show InChI InChI=1S/C19H24N4O3/c1-13-21-18(19(24)23(13)9-11-26-3)17(20-8-10-25-2)16-12-14-6-4-5-7-15(14)22-16/h4-7,12,20,22H,8-11H2,1-3H3/b18-17+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50234334
(BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIA...)Show SMILES O=C(OCc1ccccc1)c1cn2c(cc(=O)n(Cc3ccccc3)c2=O)s1 Show InChI InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Patents
| PDB
Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP13 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in Escherichia coli BL21(DE3) cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 followed by... |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 expressed in Escherichia coli BL21(DE3) cells using KL177 as substrate preincubated for 5 followed by substrate... |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Interstitial collagenase
(Homo sapiens (Human)) | BDBM50028943
(CHEMBL3359656)Show SMILES CC#CCOc1ccc(Oc2ccc(cc2)S(=O)(=O)NC(C(C)C)C(=O)NO)cc1 Show InChI InChI=1S/C21H24N2O6S/c1-4-5-14-28-16-6-8-17(9-7-16)29-18-10-12-19(13-11-18)30(26,27)23-20(15(2)3)21(24)22-25/h6-13,15,20,23,25H,14H2,1-3H3,(H,22,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP1 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50028940
(CHEMBL3359657)Show SMILES CN(C)c1ccc(cc1)-c1cn(nn1)-c1ccc(cc1)S(=O)(=O)C1(CCNCC1)C(=O)NO Show InChI InChI=1S/C22H26N6O4S/c1-27(2)17-5-3-16(4-6-17)20-15-28(26-24-20)18-7-9-19(10-8-18)33(31,32)22(21(29)25-30)11-13-23-14-12-22/h3-10,15,23,30H,11-14H2,1-2H3,(H,25,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP9 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50084655
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein phosphatase zeta
(Homo sapiens) | BDBM50464775
(CHEMBL4278170)Show InChI InChI=1S/C16H13F6NS2/c17-15(18,19)24-13-5-1-11(2-6-13)9-23-10-12-3-7-14(8-4-12)25-16(20,21)22/h1-8,23H,9-10H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PTPRZ1 using pNPP as substrate by fluorescence spectrometric analysis |
Eur J Med Chem 144: 318-329 (2018)
Article DOI: 10.1016/j.ejmech.2017.11.080
BindingDB Entry DOI: 10.7270/Q2C53PHW |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein phosphatase zeta
(Homo sapiens) | BDBM50464778
(CHEMBL4285054)Show InChI InChI=1S/C15H10F6OS2/c16-14(17,18)23-12-5-1-10(2-6-12)9-22-11-3-7-13(8-4-11)24-15(19,20)21/h1-8H,9H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PTPRZ1 using pNPP as substrate by fluorescence spectrometric analysis |
Eur J Med Chem 144: 318-329 (2018)
Article DOI: 10.1016/j.ejmech.2017.11.080
BindingDB Entry DOI: 10.7270/Q2C53PHW |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50539772
(CHEMBL4637976)Show SMILES OC(=O)C(F)(F)F.ONC(=O)CCCCCCCCNc1nc2cc(ccc2c2cnccc12)C(O)=O Show InChI InChI=1S/C22H26N4O4/c27-20(26-30)7-5-3-1-2-4-6-11-24-21-17-10-12-23-14-18(17)16-9-8-15(22(28)29)13-19(16)25-21/h8-10,12-14,30H,1-7,11H2,(H,24,25)(H,26,27)(H,28,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 30 mins by fluorescence based assay |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50539770
(CHEMBL4645915)Show SMILES OC(=O)C(F)(F)F.ONC(=O)CCCCCCNc1nc2cc(ccc2c2cnccc12)C(O)=O Show InChI InChI=1S/C20H22N4O4/c25-18(24-28)5-3-1-2-4-9-22-19-15-8-10-21-12-16(15)14-7-6-13(20(26)27)11-17(14)23-19/h6-8,10-12,28H,1-5,9H2,(H,22,23)(H,24,25)(H,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 30 mins by fluorescence based assay |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50539769
(CHEMBL4637423)Show SMILES OC(=O)C(F)(F)F.ONC(=O)CCCCCNc1nc2cc(ccc2c2cnccc12)C(O)=O Show InChI InChI=1S/C19H20N4O4/c24-17(23-27)4-2-1-3-8-21-18-14-7-9-20-11-15(14)13-6-5-12(19(25)26)10-16(13)22-18/h5-7,9-11,27H,1-4,8H2,(H,21,22)(H,23,24)(H,25,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 30 mins by fluorescence based assay |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50028941
(CHEMBL3359658)Show SMILES CC(C)N(C)c1ccc(cc1)-c1cn(nn1)-c1ccc(cc1)S(=O)(=O)C1(CCNCC1)C(=O)NO Show InChI InChI=1S/C24H30N6O4S/c1-17(2)29(3)19-6-4-18(5-7-19)22-16-30(28-26-22)20-8-10-21(11-9-20)35(33,34)24(23(31)27-32)12-14-25-15-13-24/h4-11,16-17,25,32H,12-15H2,1-3H3,(H,27,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 346 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad CEU San Pablo
Curated by ChEMBL
| Assay Description
Inhibition of MMP9 (unknown origin) |
J Med Chem 57: 10205-19 (2014)
Article DOI: 10.1021/jm500505f
BindingDB Entry DOI: 10.7270/Q2NK3GMC |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50466123
(CHEMBL4281019)Show SMILES CCCCN\C(=C1\N=CN(CCOC)C1=O)c1cc2ccccc2[nH]1 |c:7| Show InChI InChI=1S/C19H24N4O2/c1-3-4-9-20-17(16-12-14-7-5-6-8-15(14)22-16)18-19(24)23(13-21-18)10-11-25-2/h5-8,12-13,20,22H,3-4,9-11H2,1-2H3/b18-17+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50466128
(CHEMBL4277940)Show SMILES COCCN\C(=C1\N=CN(CCOC)C1=O)c1cc2cccnc2[nH]1 |c:7| Show InChI InChI=1S/C17H21N5O3/c1-24-8-6-18-14(13-10-12-4-3-5-19-16(12)21-13)15-17(23)22(11-20-15)7-9-25-2/h3-5,10-11,18H,6-9H2,1-2H3,(H,19,21)/b15-14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 380 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B
(Marthasterias glacialis (starfish)) | BDBM5655
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r| Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | 30 |
Universidad San Pablo CEU
| Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-33P] ATP. 33... |
J Med Chem 48: 6843-54 (2005)
Article DOI: 10.1021/jm058013g
BindingDB Entry DOI: 10.7270/Q2GH9G44 |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50466121
(CHEMBL4285250)Show SMILES COCCN\C(=C1\N=CN(CCOC)C1=O)c1cc2ccccc2[nH]1 |c:7| Show InChI InChI=1S/C18H22N4O3/c1-24-9-7-19-16(15-11-13-5-3-4-6-14(13)21-15)17-18(23)22(12-20-17)8-10-25-2/h3-6,11-12,19,21H,7-10H2,1-2H3/b17-16+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 460 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50470579
(4sc-202 | Domatinostat)Show SMILES Cn1cc(cn1)-c1ccc(cc1)S(=O)(=O)n1ccc(\C=C\C(=O)Nc2ccccc2N)c1 Show InChI InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of KDM1A/LSD1 (unknown origin) |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM50464775
(CHEMBL4278170)Show InChI InChI=1S/C16H13F6NS2/c17-15(18,19)24-13-5-1-11(2-6-13)9-23-10-12-3-7-14(8-4-12)25-16(20,21)22/h1-8,23H,9-10H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate by fluorescence spectrometric analysis |
Eur J Med Chem 144: 318-329 (2018)
Article DOI: 10.1016/j.ejmech.2017.11.080
BindingDB Entry DOI: 10.7270/Q2C53PHW |
More data for this
Ligand-Target Pair | |
Histone deacetylase 8
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 776 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC8 expressed in Escherichia coli BL21(DE3) cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 followed b... |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Receptor-type tyrosine-protein phosphatase zeta
(Homo sapiens) | BDBM50464773
(CHEMBL4286807)Show SMILES FC(F)(F)Sc1ccc(CNC(=O)Cc2ccc(SC(F)(F)F)cc2)cc1 Show InChI InChI=1S/C17H13F6NOS2/c18-16(19,20)26-13-5-1-11(2-6-13)9-15(25)24-10-12-3-7-14(8-4-12)27-17(21,22)23/h1-8H,9-10H2,(H,24,25) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PTPRZ1 using pNPP as substrate by fluorescence spectrometric analysis |
Eur J Med Chem 144: 318-329 (2018)
Article DOI: 10.1016/j.ejmech.2017.11.080
BindingDB Entry DOI: 10.7270/Q2C53PHW |
More data for this
Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC4 expressed in Escherichia coli BL21(DE3) cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 followed b... |
ACS Med Chem Lett 11: 713-719 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00561
BindingDB Entry DOI: 10.7270/Q26M3BCW |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50466124
(CHEMBL4287411)Show SMILES COCCN\C(=C1\N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1Cl |c:7| Show InChI InChI=1S/C18H21ClN4O3/c1-25-9-7-20-16(17-18(24)23(11-21-17)8-10-26-2)15-14(19)12-5-3-4-6-13(12)22-15/h3-6,11,20,22H,7-10H2,1-2H3/b17-16+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50466125
(CHEMBL4283272)Show SMILES COCCN\C(=C1\N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1Br |c:7| Show InChI InChI=1S/C18H21BrN4O3/c1-25-9-7-20-16(17-18(24)23(11-21-17)8-10-26-2)15-14(19)12-5-3-4-6-13(12)22-15/h3-6,11,20,22H,7-10H2,1-2H3/b17-16+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50466127
(CHEMBL4288918)Show SMILES COCCN1C=N\C(=C(\NCCN(C)C)c2cc3ccccc3[nH]2)C1=O |c:5| Show InChI InChI=1S/C19H25N5O2/c1-23(2)9-8-20-17(16-12-14-6-4-5-7-15(14)22-16)18-19(25)24(13-21-18)10-11-26-3/h4-7,12-13,20,22H,8-11H2,1-3H3/b18-17+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50466129
(CHEMBL4290527)Show SMILES CC(C)N\C(=C1\N=CN(C(C)C)C1=O)c1cc2ccccc2[nH]1 |c:6| Show InChI InChI=1S/C18H22N4O/c1-11(2)20-16(17-18(23)22(10-19-17)12(3)4)15-9-13-7-5-6-8-14(13)21-15/h5-12,20-21H,1-4H3/b17-16+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM50464772
(CHEMBL4293314)Show InChI InChI=1S/C14H12F3NS/c15-14(16,17)19-13-8-6-12(7-9-13)18-10-11-4-2-1-3-5-11/h1-9,18H,10H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad San Pablo-CEU
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate by fluorescence spectrometric analysis |
Eur J Med Chem 144: 318-329 (2018)
Article DOI: 10.1016/j.ejmech.2017.11.080
BindingDB Entry DOI: 10.7270/Q2C53PHW |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50466122
(CHEMBL4285540)Show SMILES COCCN\C(=C1\N=C(N(CCOC)C1=O)c1ccccc1)c1cc2ccccc2[nH]1 |c:7| Show InChI InChI=1S/C24H26N4O3/c1-30-14-12-25-21(20-16-18-10-6-7-11-19(18)26-20)22-24(29)28(13-15-31-2)23(27-22)17-8-4-3-5-9-17/h3-11,16,25-26H,12-15H2,1-2H3/b22-21+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Calpain-1 catalytic subunit
(Homo sapiens (Human)) | BDBM50466130
(CHEMBL4279497)Show SMILES COCCCN\C(=C1\N=CN(CCOC)C1=O)c1cc2ccccc2[nH]1 |c:8| Show InChI InChI=1S/C19H24N4O3/c1-25-10-5-8-20-17(16-12-14-6-3-4-7-15(14)22-16)18-19(24)23(13-21-18)9-11-26-2/h3-4,6-7,12-13,20,22H,5,8-11H2,1-2H3/b18-17+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.02E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis |
Eur J Med Chem 157: 946-959 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2 |
More data for this
Ligand-Target Pair | |
Search and Browse
