Found 4223 hits with Last Name = 'na' and Initial = 'sj' 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 |
|---|
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464108
(CHEMBL4241824)Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)/t22-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to human integrin alphaVbeta6 assessed as dissociation constant up to 48 hrs by liquid scintillation counting |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118030
(4-(5-Cyclopropylaminomethyl-pyrazine-2-carbonyl)-3...)Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2cnc(CNC3CC3)cn2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H27N5O4S/c1-11(2)16-17-15(24(19(16)26)29(3,27)28)6-7-23(17)18(25)14-10-21-13(9-22-14)8-20-12-4-5-12/h9-12,15-17,20H,4-8H2,1-3H3/t15-,16+,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE) |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464104
(CHEMBL4244784)Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)C1CCOC1 |r| Show InChI InChI=1S/C28H37N3O3/c32-27(33)16-25(23-4-1-3-22(15-23)24-11-14-34-19-24)18-31-13-10-20(17-31)6-8-26-9-7-21-5-2-12-29-28(21)30-26/h1,3-4,7,9,15,20,24-25H,2,5-6,8,10-14,16-19H2,(H,29,30)(H,32,33)/t20-,24?,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464110
(CHEMBL4238909)Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)N1CCOCC1 |r| Show InChI InChI=1S/C28H38N4O3/c33-27(34)18-24(23-3-1-5-26(17-23)32-13-15-35-16-14-32)20-31-12-10-21(19-31)6-8-25-9-7-22-4-2-11-29-28(22)30-25/h1,3,5,7,9,17,21,24H,2,4,6,8,10-16,18-20H2,(H,29,30)(H,33,34)/t21-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to human integrin alphaVbeta6 assessed as dissociation constant up to 48 hrs by liquid scintillation counting |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464123
(CHEMBL4242263)Show SMILES Cc1cc(C)n(n1)-c1cc(cc(c1)N1CCOCC1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C33H44N6O3/c1-23-16-24(2)39(36-23)31-18-27(17-30(20-31)38-12-14-42-15-13-38)28(19-32(40)41)22-37-11-9-25(21-37)5-7-29-8-6-26-4-3-10-34-33(26)35-29/h6,8,16-18,20,25,28H,3-5,7,9-15,19,21-22H2,1-2H3,(H,34,35)(H,40,41)/t25-,28-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464108
(CHEMBL4241824)Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)/t22-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphavbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 62: 7543-7556 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00819
BindingDB Entry DOI: 10.7270/Q2S75KQH |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464119
(CHEMBL4241584)Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)-n1ccnn1 |r| Show InChI InChI=1S/C26H32N6O2/c33-25(34)16-22(21-3-1-5-24(15-21)32-14-12-28-30-32)18-31-13-10-19(17-31)6-8-23-9-7-20-4-2-11-27-26(20)29-23/h1,3,5,7,9,12,14-15,19,22H,2,4,6,8,10-11,13,16-18H2,(H,27,29)(H,33,34)/t19-,22-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464118
(CHEMBL4249172)Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(O[C@H]2CCOC2)c1 |r| Show InChI InChI=1S/C28H37N3O4/c32-27(33)16-23(22-3-1-5-25(15-22)35-26-11-14-34-19-26)18-31-13-10-20(17-31)6-8-24-9-7-21-4-2-12-29-28(21)30-24/h1,3,5,7,9,15,20,23,26H,2,4,6,8,10-14,16-19H2,(H,29,30)(H,32,33)/t20-,23-,26+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464124
(CHEMBL4249629)Show SMILES Cc1nc(C)c([nH]1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C29H37N5O2/c1-19-28(32-20(2)31-19)24-6-3-5-23(15-24)25(16-27(35)36)18-34-14-12-21(17-34)8-10-26-11-9-22-7-4-13-30-29(22)33-26/h3,5-6,9,11,15,21,25H,4,7-8,10,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)(H,35,36)/t21-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464108
(CHEMBL4241824)Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)/t22-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464120
(CHEMBL4237919)Show SMILES Cc1nncn1-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C27H34N6O2/c1-19-31-29-18-33(19)25-6-2-4-22(14-25)23(15-26(34)35)17-32-13-11-20(16-32)7-9-24-10-8-21-5-3-12-28-27(21)30-24/h2,4,6,8,10,14,18,20,23H,3,5,7,9,11-13,15-17H2,1H3,(H,28,30)(H,34,35)/t20-,23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464110
(CHEMBL4238909)Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)N1CCOCC1 |r| Show InChI InChI=1S/C28H38N4O3/c33-27(34)18-24(23-3-1-5-26(17-23)32-13-15-35-16-14-32)20-31-12-10-21(19-31)6-8-25-9-7-22-4-2-11-29-28(22)30-25/h1,3,5,7,9,17,21,24H,2,4,6,8,10-16,18-20H2,(H,29,30)(H,33,34)/t21-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464113
(CHEMBL4239085)Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(O[C@@H]2CCOC2)c1 |r| Show InChI InChI=1S/C28H37N3O4/c32-27(33)16-23(22-3-1-5-25(15-22)35-26-11-14-34-19-26)18-31-13-10-20(17-31)6-8-24-9-7-21-4-2-12-29-28(21)30-24/h1,3,5,7,9,15,20,23,26H,2,4,6,8,10-14,16-19H2,(H,29,30)(H,32,33)/t20-,23-,26-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464097
(CHEMBL4237868)Show SMILES Cc1nc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C28H36N6O2/c1-19-30-20(2)34(32-19)26-7-3-5-23(15-26)24(16-27(35)36)18-33-14-12-21(17-33)8-10-25-11-9-22-6-4-13-29-28(22)31-25/h3,5,7,9,11,15,21,24H,4,6,8,10,12-14,16-18H2,1-2H3,(H,29,31)(H,35,36)/t21-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464100
(CHEMBL4243367)Show SMILES Cc1ccnn1-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C28H35N5O2/c1-20-11-14-30-33(20)26-6-2-4-23(16-26)24(17-27(34)35)19-32-15-12-21(18-32)7-9-25-10-8-22-5-3-13-29-28(22)31-25/h2,4,6,8,10-11,14,16,21,24H,3,5,7,9,12-13,15,17-19H2,1H3,(H,29,31)(H,34,35)/t21-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464112
(CHEMBL4248589)Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cc(cc(c1)N1CCOCC1)C1CC1 |r| Show InChI InChI=1S/C31H42N4O3/c36-30(37)19-27(26-16-25(23-4-5-23)17-29(18-26)35-12-14-38-15-13-35)21-34-11-9-22(20-34)3-7-28-8-6-24-2-1-10-32-31(24)33-28/h6,8,16-18,22-23,27H,1-5,7,9-15,19-21H2,(H,32,33)(H,36,37)/t22-,27-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464115
(CHEMBL4247149)Show SMILES Cc1ccn(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C28H35N5O2/c1-20-11-15-33(31-20)26-6-2-4-23(16-26)24(17-27(34)35)19-32-14-12-21(18-32)7-9-25-10-8-22-5-3-13-29-28(22)30-25/h2,4,6,8,10-11,15-16,21,24H,3,5,7,9,12-14,17-19H2,1H3,(H,29,30)(H,34,35)/t21-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464098
(CHEMBL4242635)Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)C1CC1 |r| Show InChI InChI=1S/C27H35N3O2/c31-26(32)16-24(23-4-1-3-22(15-23)20-7-8-20)18-30-14-12-19(17-30)6-10-25-11-9-21-5-2-13-28-27(21)29-25/h1,3-4,9,11,15,19-20,24H,2,5-8,10,12-14,16-18H2,(H,28,29)(H,31,32)/t19-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464102
(CHEMBL4251444)Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)-n1cccn1 |r| Show InChI InChI=1S/C27H33N5O2/c33-26(34)17-23(22-4-1-6-25(16-22)32-14-3-13-29-32)19-31-15-11-20(18-31)7-9-24-10-8-21-5-2-12-28-27(21)30-24/h1,3-4,6,8,10,13-14,16,20,23H,2,5,7,9,11-12,15,17-19H2,(H,28,30)(H,33,34)/t20-,23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50519160
(CHEMBL4468357)Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@H](CC([O-])=O)C[N@@+]1(C)CC[C@@H](CCc2ccc3CCCNc3n2)C1 |r| Show InChI InChI=1S/C30H39N5O2/c1-21-16-22(2)34(33-21)28-8-4-6-25(17-28)26(18-29(36)37)20-35(3)15-13-23(19-35)9-11-27-12-10-24-7-5-14-31-30(24)32-27/h4,6,8,10,12,16-17,23,26H,5,7,9,11,13-15,18-20H2,1-3H3,(H-,31,32,36,37)/t23-,26-,35+/m1/s1 | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| Article
PubMed
| 0.107 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphavbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 62: 7543-7556 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00819
BindingDB Entry DOI: 10.7270/Q2S75KQH |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118028
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE) |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118028
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 0.160 | n/a | n/a | n/a | n/a | 4.90 | 3.05E+4 | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50519162
(CHEMBL4573716)Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@H](CC([O-])=O)C[N@+]1(C)CC[C@@H](CCc2ccc3CCCNc3n2)C1 |r| Show InChI InChI=1S/C30H39N5O2/c1-21-16-22(2)34(33-21)28-8-4-6-25(17-28)26(18-29(36)37)20-35(3)15-13-23(19-35)9-11-27-12-10-24-7-5-14-31-30(24)32-27/h4,6,8,10,12,16-17,23,26H,5,7,9,11,13-15,18-20H2,1-3H3,(H-,31,32,36,37)/t23-,26-,35-/m1/s1 | PDB
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| PC cid
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| Article
PubMed
| 0.174 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphavbeta6 (unknown origin) by radioligand binding assay |
J Med Chem 62: 7543-7556 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00819
BindingDB Entry DOI: 10.7270/Q2S75KQH |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118029
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r| Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE) |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118029
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r| Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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CHEMBL
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Similars
| PubMed
| 0.310 | n/a | n/a | n/a | n/a | 0.00000207 | 6.63E+3 | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50264380
(CHEMBL4078717)Show SMILES NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1CCc2nn(CC(O)=O)cc2C1 |r| Show InChI InChI=1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1 | PDB
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| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Displacement of [3H]UR-3189 from integrin alpha2b beta3 receptor in resting human platelet |
J Med Chem 60: 3241-3251 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01711
BindingDB Entry DOI: 10.7270/Q29W0HZ4 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118027
(4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...)Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE) |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118027
(4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...)Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.73 | n/a | n/a | n/a | n/a | 0.0000109 | 6.31E+3 | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-1
(Homo sapiens (Human)) | BDBM50464108
(CHEMBL4241824)Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)/t22-,25-/m1/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphavbeta1 (unknown origin) by radioligand binding assay |
J Med Chem 62: 7543-7556 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00819
BindingDB Entry DOI: 10.7270/Q2S75KQH |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50464126
(CHEMBL3356154)Show SMILES NC(=N)Nc1cccc(c1)C(=O)NCC(=O)NC(CC(O)=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C19H19Cl2N5O4/c20-12-4-11(5-13(21)7-12)15(8-17(28)29)26-16(27)9-24-18(30)10-2-1-3-14(6-10)25-19(22)23/h1-7,15H,8-9H2,(H,24,30)(H,26,27)(H,28,29)(H4,22,23,25) | PDB
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| Article
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Binding affinity to human integrin alphaVbeta6 assessed as dissociation constant up to 48 hrs by liquid scintillation counting |
J Med Chem 61: 8417-8443 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50501623
(CHEMBL4062929)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C36H52Cl2N2O5/c1-21(4-7-32(43)39-26-10-13-40(19-26)34(44)45-20-22-14-24(37)18-25(38)15-22)28-5-6-29-33-30(9-12-36(28,29)3)35(2)11-8-27(41)16-23(35)17-31(33)42/h14-15,18,21,23,26-31,33,41-42H,4-13,16-17,19-20H2,1-3H3,(H,39,43)/t21-,23+,26-,27-,28-,29+,30+,31+,33+,35+,36-/m1/s1 | PDB
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| PDB
Article
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Netherlands Institute
Curated by ChEMBL
| Assay Description
Competitive inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in LPC hydrolysis measured every 30 secs for 90 mins by Lin... |
J Med Chem 60: 2006-2017 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Rattus norvegicus) | BDBM50605406
(CHEMBL5190935)Show SMILES [H][C@@]1(CC[C@@]2([H])C3[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)B(O)O |r| | PDB
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00368
BindingDB Entry DOI: 10.7270/Q25H7MCC |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-5
(Homo sapiens (Human)) | BDBM50464108
(CHEMBL4241824)Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)/t22-,25-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
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PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphavbeta5 (unknown origin) by radioligand binding assay |
J Med Chem 62: 7543-7556 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00819
BindingDB Entry DOI: 10.7270/Q2S75KQH |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Rattus norvegicus) | BDBM50605405
(CHEMBL5196449)Show SMILES [K;v0+].[H][C@@]1([#6]-[#6][C@@]2([H])[#6]3-[#6@@H](-[#8])-[#6][C@]4([H])[#6]-[#6@H](-[#8])-[#6]-[#6][C@]4([#6])[C@@]3([H])[#6]-[#6][C@]12[#6])[#6@H](-[#6])-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#8]-c1ccc(cc1)[B-](F)(F)F |r| | PDB
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| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00368
BindingDB Entry DOI: 10.7270/Q25H7MCC |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50464108
(CHEMBL4241824)Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)/t22-,25-/m1/s1 | PDB
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| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphavbeta3 (unknown origin) by radioligand binding assay |
J Med Chem 62: 7543-7556 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00819
BindingDB Entry DOI: 10.7270/Q2S75KQH |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187694
(CHEMBL3828165)Show InChI InChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)19-25(22,23)24/h15-18H,2-14,19H2,1H3,(H2,22,23,24) | PDB
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| 270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Mixed-type inhibition of human recombinant ATX using FS3 as substrate assessed as enzyme-inhibitor complex incubated for 2 hrs by Michaelis-Menten eq... |
J Med Chem 59: 5604-21 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187694
(CHEMBL3828165)Show InChI InChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)19-25(22,23)24/h15-18H,2-14,19H2,1H3,(H2,22,23,24) | PDB
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| 280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Mixed-type inhibition of human recombinant ATX using FS3 as substrate assessed as enzyme-substrate-inhibitor complex incubated for 2 hrs by Michaelis... |
J Med Chem 59: 5604-21 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187695
(CHEMBL1632521)Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(O)(O)=O |r| Show InChI InChI=1S/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,33,38H,5-18,23,25-26H2,1-4H3,(H,37,39)(H2,40,41,42)/t31-,33-/m0/s1 | PDB
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| 390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human C-terminal V5/His6-tagged ATX expressed in HEK293 cells assessed as choline release at 0.5 uM using oleoyl-lysophosph... |
J Med Chem 59: 5604-21 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187695
(CHEMBL1632521)Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(O)(O)=O |r| Show InChI InChI=1S/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,33,38H,5-18,23,25-26H2,1-4H3,(H,37,39)(H2,40,41,42)/t31-,33-/m0/s1 | PDB
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| 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human C-terminal V5/His6-tagged ATX expressed in HEK293 cells assessed as choline release at 0.5 uM using oleoyl-lysophosph... |
J Med Chem 59: 5604-21 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description
Inhibition of human ATX using FS3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay |
J Med Chem 59: 5604-21 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50096484
((4S,6R)-6-Allyl-4-(naphthalene-2-sulfonyl)-5-oxo-h...)Show SMILES [H][C@]12CCN(C(=O)OCc3ccccc3)[C@]1([H])[C@@H](CC=C)C(=O)N2S(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C27H26N2O5S/c1-2-8-23-25-24(15-16-28(25)27(31)34-18-19-9-4-3-5-10-19)29(26(23)30)35(32,33)22-14-13-20-11-6-7-12-21(20)17-22/h2-7,9-14,17,23-25H,1,8,15-16,18H2/t23-,24+,25-/m1/s1 | PDB
MMDB
Reactome pathway
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| n/a | n/a | 0.0360 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Medicines Research Centre
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE) |
Bioorg Med Chem Lett 11: 243-6 (2001)
BindingDB Entry DOI: 10.7270/Q2K074SH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50354851
(FLUTICASONE FUROATE | Veramyst)Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF |r,c:12,t:8| Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1 | PDB
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| n/a | n/a | 0.0398 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay |
Bioorg Med Chem Lett 19: 4846-50 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Integrin alpha-V/beta-6
(Homo sapiens (Human)) | BDBM50110227
(3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]...)Show SMILES Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(O)=O)c2ccc(cc2)-c2cccc3ccccc23)c1 Show InChI InChI=1S/C31H32N4O4/c1-21-15-17-33-28(18-21)32-16-5-10-29(36)34-20-30(37)35-27(19-31(38)39)24-13-11-23(12-14-24)26-9-4-7-22-6-2-3-8-25(22)26/h2-4,6-9,11-15,17-18,27H,5,10,16,19-20H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39) | PDB
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| n/a | n/a | 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Nottingham
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphavbeta6 (unknown origin) by Merck binding assay |
ACS Med Chem Lett 5: 1207-12 (2014)
Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50066997
((3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro...)Show SMILES [H][C@]12CCN(C(=O)OCc3ccccc3)[C@]1([H])[C@@H](CC=C)C(=O)N2S(C)(=O)=O Show InChI InChI=1S/C18H22N2O5S/c1-3-7-14-16-15(20(17(14)21)26(2,23)24)10-11-19(16)18(22)25-12-13-8-5-4-6-9-13/h3-6,8-9,14-16H,1,7,10-12H2,2H3/t14-,15+,16-/m1/s1 | PDB
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| n/a | n/a | 0.0470 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Medicines Research Centre
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE) |
Bioorg Med Chem Lett 11: 243-6 (2001)
BindingDB Entry DOI: 10.7270/Q2K074SH |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Homo sapiens (Human)) | BDBM427106
((S)-1-(2-cyclopropyl-4-(quinolin-4-yl)phenoxy)-2,4...)Show SMILES CC(C)C[C@](C)(N)COc1ccc(cc1C1CC1)-c1cccc2ncccc12 |r| Show InChI InChI=1S/C25H30N2O/c1-17(2)15-25(3,26)16-28-24-12-11-19(14-22(24)18-9-10-18)20-6-4-8-23-21(20)7-5-13-27-23/h4-8,11-14,17-18H,9-10,15-16,26H2,1-3H3/t25-/m0/s1 | PDB
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| US Patent
| n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
US Patent
| Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra... |
US Patent US10544120 (2020)
BindingDB Entry DOI: 10.7270/Q2RF5XCX |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50414604
(CHEMBL551816)Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C26H22Cl2F4N4O2/c1-2-35(24(37)23-19(27)5-3-6-20(23)28)15-25(38,26(30,31)32)14-33-21-7-4-8-22-18(21)13-34-36(22)17-11-9-16(29)10-12-17/h3-13,33,38H,2,14-15H2,1H3 | PDB
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| n/a | n/a | 0.0790 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay |
Bioorg Med Chem Lett 19: 4846-50 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50417875
(CHEMBL1668063)Show SMILES CCN(C[C@](O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl |r| Show InChI InChI=1S/C26H22Cl2F4N4O2/c1-2-35(24(37)23-19(27)5-3-6-20(23)28)15-25(38,26(30,31)32)14-33-21-7-4-8-22-18(21)13-34-36(22)17-11-9-16(29)10-12-17/h3-13,33,38H,2,14-15H2,1H3/t25-/m1/s1 | PDB
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| n/a | n/a | 0.0794 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Center
Curated by ChEMBL
| Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay |
Bioorg Med Chem Lett 21: 1126-33 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50414609
(CHEMBL550730)Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F Show InChI InChI=1S/C26H23F5N4O2/c1-2-34(24(36)19-6-3-4-7-21(19)28)16-25(37,26(29,30)31)15-32-22-8-5-9-23-20(22)14-33-35(23)18-12-10-17(27)11-13-18/h3-14,32,37H,2,15-16H2,1H3 | PDB
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| n/a | n/a | 0.126 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay |
Bioorg Med Chem Lett 19: 4846-50 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50417887
(CHEMBL1668077)Show SMILES CC(C)Nc1cccc(c1)-n1ncc2c(NC[C@H](C)NS(=O)(=O)c3c(C)cc(C)cc3C)cc(C)cc12 |r| Show InChI InChI=1S/C29H37N5O2S/c1-18(2)32-24-9-8-10-25(15-24)34-28-14-20(4)13-27(26(28)17-31-34)30-16-23(7)33-37(35,36)29-21(5)11-19(3)12-22(29)6/h8-15,17-18,23,30,32-33H,16H2,1-7H3/t23-/m0/s1 | PDB
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| n/a | n/a | 0.126 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Center
Curated by ChEMBL
| Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay |
Bioorg Med Chem Lett 21: 1126-33 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Homo sapiens (Human)) | BDBM311290
((S)-methyl (5-((2-amino-2,4-dimethylpentyl)oxy)-4-...)Show SMILES COC(=O)Nc1cc(ccn1)-c1cc(c(OC[C@@](C)(N)CC(C)C)cn1)C(F)(F)F |r| Show InChI InChI=1S/C20H25F3N4O3/c1-12(2)9-19(3,24)11-30-16-10-26-15(8-14(16)20(21,22)23)13-5-6-25-17(7-13)27-18(28)29-4/h5-8,10,12H,9,11,24H2,1-4H3,(H,25,27,28)/t19-/m0/s1 | PDB
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| n/a | n/a | 0.190 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
US Patent
| Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra... |
US Patent US10544120 (2020)
BindingDB Entry DOI: 10.7270/Q2RF5XCX |
More data for this
Ligand-Target Pair | |
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