Found 3687 hits with Last Name = 'tian' and Initial = 'y' 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 |
|---|
Prothrombin
(Homo sapiens (Human)) | BDBM50147818
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 0.00140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of thrombin (unknown origin) |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50147824
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.00140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin (unknown origin) |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50147818
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 0.00140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin (unknown origin) |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50147824
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.00150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of thrombin (unknown origin) |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50457933
(CHEMBL327265)Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O Show InChI InChI=1S/C22H18Cl2F2N8O3/c23-15-4-5-16(33-13-27-12-31-33)14(7-15)8-28-19(35)10-32-18(24)9-29-20(21(32)36)30-11-22(25,26)17-3-1-2-6-34(17)37/h1-7,9,12-13H,8,10-11H2,(H,28,35)(H,29,30) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| 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 |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin (unknown origin) |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50457929
(CHEMBL104951)Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O)c1ccccn1 Show InChI InChI=1S/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| 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 |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of thrombin (unknown origin) |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50457933
(CHEMBL327265)Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O Show InChI InChI=1S/C22H18Cl2F2N8O3/c23-15-4-5-16(33-13-27-12-31-33)14(7-15)8-28-19(35)10-32-18(24)9-29-20(21(32)36)30-11-22(25,26)17-3-1-2-6-34(17)37/h1-7,9,12-13H,8,10-11H2,(H,28,35)(H,29,30) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| 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 |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of thrombin (unknown origin) |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50457929
(CHEMBL104951)Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O)c1ccccn1 Show InChI InChI=1S/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| 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 |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin (unknown origin) |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM12751
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of human factor 10a using S-2765 as substrate after 30 mins by spectrophotometric method |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311182
((S)-methyl (4-(4-((2-amino-2,4-dimethylpentyl)oxy)...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c1 |r| Show InChI InChI=1S/C21H26F3N3O4/c1-13(2)11-20(3,25)12-30-16-6-5-14(9-17(16)31-21(22,23)24)15-7-8-26-18(10-15)27-19(28)29-4/h5-10,13H,11-12,25H2,1-4H3,(H,26,27,28)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0400 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311157
((S)-N-(4-(4-((2-amino-4-methylpentyl)oxy)-3-(trifl...)Show SMILES CC(C)C[C@H](N)COc1ccc(cc1C(F)(F)F)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C20H24F3N3O2/c1-12(2)8-16(24)11-28-18-5-4-14(9-17(18)20(21,22)23)15-6-7-25-19(10-15)26-13(3)27/h4-7,9-10,12,16H,8,11,24H2,1-3H3,(H,25,26,27)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0400 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311158
((S)-N-(4-(4-((2-amino-4-methylpentyl)oxy)-3-(trifl...)Show SMILES CC(C)C[C@H](N)COc1ccc(cc1OC(F)(F)F)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C20H24F3N3O3/c1-12(2)8-16(24)11-28-17-5-4-14(9-18(17)29-20(21,22)23)15-6-7-25-19(10-15)26-13(3)27/h4-7,9-10,12,16H,8,11,24H2,1-3H3,(H,25,26,27)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0400 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311170
((S)-N-(4-(4-((2-amino-2,4-dimethylpentyl)oxy)-3-(t...)Show SMILES CC(C)C[C@](C)(N)COc1ccc(cc1C(F)(F)F)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C21H26F3N3O2/c1-13(2)11-20(4,25)12-29-18-6-5-15(9-17(18)21(22,23)24)16-7-8-26-19(10-16)27-14(3)28/h5-10,13H,11-12,25H2,1-4H3,(H,26,27,28)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0400 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311180
((S)-methyl (4-(4-((2-amino-2,4-dimethylpentyl)oxy)...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(c1)C(F)F |r| Show InChI InChI=1S/C21H27F2N3O3/c1-13(2)11-21(3,24)12-29-17-6-5-14(9-16(17)19(22)23)15-7-8-25-18(10-15)26-20(27)28-4/h5-10,13,19H,11-12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0400 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311155
((S)-N-(4-(4-((2-amino-4-methylpentyl)oxy)-3-cyanop...)Show SMILES CC(C)C[C@H](N)COc1ccc(cc1C#N)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C20H24N4O2/c1-13(2)8-18(22)12-26-19-5-4-15(9-17(19)11-21)16-6-7-23-20(10-16)24-14(3)25/h4-7,9-10,13,18H,8,12,22H2,1-3H3,(H,23,24,25)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0400 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50123490
(CHEMBL143418 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)Show SMILES Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccc(N)nc1C Show InChI InChI=1S/C21H23F2N7O2/c1-13-9-27-19(28-12-21(22,23)16-5-3-4-8-25-16)20(32)30(13)11-18(31)26-10-15-6-7-17(24)29-14(15)2/h3-9H,10-12H2,1-2H3,(H2,24,29)(H,26,31)(H,27,28) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of thrombin (unknown origin) |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311189
((S)-methyl (4-(4-((2-amino-2,4-dimethylpentyl)oxy)...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(c1)C1CC1 |r| Show InChI InChI=1S/C23H31N3O3/c1-15(2)13-23(3,24)14-29-20-8-7-17(11-19(20)16-5-6-16)18-9-10-25-21(12-18)26-22(27)28-4/h7-12,15-16H,5-6,13-14,24H2,1-4H3,(H,25,26,27)/t23-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0500 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311268
((S)-1-((2′,4-bis(difluoromethyl)-[2,4′...)Show SMILES CC(C)C[C@](C)(N)COc1cnc(cc1C(F)F)-c1ccnc(c1)C(F)F |r| Show InChI InChI=1S/C19H23F4N3O/c1-11(2)8-19(3,24)10-27-16-9-26-14(7-13(16)17(20)21)12-4-5-25-15(6-12)18(22)23/h4-7,9,11,17-18H,8,10,24H2,1-3H3/t19-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0500 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311176
((S)-methyl (4-(4-((2-amino-2,4-dimethylpentyl)oxy)...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H26F3N3O3/c1-13(2)11-20(3,25)12-30-17-6-5-14(9-16(17)21(22,23)24)15-7-8-26-18(10-15)27-19(28)29-4/h5-10,13H,11-12,25H2,1-4H3,(H,26,27,28)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0500 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311179
((S)-N-(4-(4-((2-amino-2,4-dimethylpentyl)oxy)-3-(d...)Show SMILES CC(C)C[C@](C)(N)COc1ccc(cc1C(F)F)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C21H27F2N3O2/c1-13(2)11-21(4,24)12-28-18-6-5-15(9-17(18)20(22)23)16-7-8-25-19(10-16)26-14(3)27/h5-10,13,20H,11-12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0500 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311160
((S)-N-(4-(4-((2-amino-4-methylpentyl)oxy)-3-chloro...)Show SMILES CC(C)C[C@H](N)COc1ccc(cc1Cl)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C19H24ClN3O2/c1-12(2)8-16(21)11-25-18-5-4-14(9-17(18)20)15-6-7-22-19(10-15)23-13(3)24/h4-7,9-10,12,16H,8,11,21H2,1-3H3,(H,22,23,24)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0600 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311261
((S)-methyl (5-((2-amino-2,4-dimethylpentyl)oxy)-6-...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(n1)C(F)F |r| Show InChI InChI=1S/C20H26F2N4O3/c1-12(2)10-20(3,23)11-29-15-6-5-14(25-17(15)18(21)22)13-7-8-24-16(9-13)26-19(27)28-4/h5-9,12,18H,10-11,23H2,1-4H3,(H,24,26,27)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0700 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311264
((S)-methyl (5-((2-amino-2,4-dimethylpentyl)oxy)-4-...)Show SMILES COC(=O)Nc1cc(ccn1)-c1cc(C(F)F)c(OC[C@@](C)(N)CC(C)C)cn1 |r| Show InChI InChI=1S/C20H26F2N4O3/c1-12(2)9-20(3,23)11-29-16-10-25-15(8-14(16)18(21)22)13-5-6-24-17(7-13)26-19(27)28-4/h5-8,10,12,18H,9,11,23H2,1-4H3,(H,24,26,27)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0700 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311178
((S)-methyl (4-(4-((2-amino-2,4-dimethylpentyl)oxy)...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |r| Show InChI InChI=1S/C21H26N4O3/c1-14(2)11-21(3,23)13-28-18-6-5-15(9-17(18)12-22)16-7-8-24-19(10-16)25-20(26)27-4/h5-10,14H,11,13,23H2,1-4H3,(H,24,25,26)/t21-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0700 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311181
((S)-N-(4-(4-((2-amino-2,4-dimethylpentyl)oxy)-3-(t...)Show SMILES CC(C)C[C@](C)(N)COc1ccc(cc1OC(F)(F)F)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C21H26F3N3O3/c1-13(2)11-20(4,25)12-29-17-6-5-15(9-18(17)30-21(22,23)24)16-7-8-26-19(10-16)27-14(3)28/h5-10,13H,11-12,25H2,1-4H3,(H,26,27,28)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0700 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311165
((S)-methyl (4-(4-((2-amino-4-methylpentyl)oxy)-3-(...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@H](N)CC(C)C)c(c1)-c1ccno1 |r| Show InChI InChI=1S/C22H26N4O4/c1-14(2)10-17(23)13-29-19-5-4-15(11-18(19)20-7-9-25-30-20)16-6-8-24-21(12-16)26-22(27)28-3/h4-9,11-12,14,17H,10,13,23H2,1-3H3,(H,24,26,27)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0800 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM50604135
(CHEMBL5198877)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(C)c1 |r| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0800 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311159
((S)-N-(4-(4-((2-amino-4-methylpentyl)oxy)-3-methyl...)Show SMILES CC(C)C[C@H](N)COc1ccc(cc1C)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C20H27N3O2/c1-13(2)9-18(21)12-25-19-6-5-16(10-14(19)3)17-7-8-22-20(11-17)23-15(4)24/h5-8,10-11,13,18H,9,12,21H2,1-4H3,(H,22,23,24)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0800 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311177
((S)-N-(4-(4-((2-amino-2,4-dimethylpentyl)oxy)-3-cy...)Show SMILES CC(C)C[C@](C)(N)COc1ccc(cc1C#N)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C21H26N4O2/c1-14(2)11-21(4,23)13-27-19-6-5-16(9-18(19)12-22)17-7-8-24-20(10-17)25-15(3)26/h5-10,14H,11,13,23H2,1-4H3,(H,24,25,26)/t21-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0900 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM50604134
(CHEMBL5187778)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(Cl)c1 |r| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0900 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM50604141
(CHEMBL5188433)Show SMILES COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c1 |r| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.110 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311380
((S)-methyl (5-((2-amino-2,4-dimethylpentyl)oxy)-4-...)Show SMILES COC(=O)Nc1cc(ccn1)-c1cc(Cl)c(OC[C@@](C)(N)CC(C)C)cn1 |r| Show InChI InChI=1S/C19H25ClN4O3/c1-12(2)9-19(3,21)11-27-16-10-23-15(8-14(16)20)13-5-6-22-17(7-13)24-18(25)26-4/h5-8,10,12H,9,11,21H2,1-4H3,(H,22,24,25)/t19-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.110 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM50604140
(CHEMBL5185000)Show SMILES COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |r| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.150 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311210
((S)-methyl (5-((2-amino-2,4-dimethylpentyl)oxy)-6-...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(Cl)n1 |r| Show InChI InChI=1S/C19H25ClN4O3/c1-12(2)10-19(3,21)11-27-15-6-5-14(23-17(15)20)13-7-8-22-16(9-13)24-18(25)26-4/h5-9,12H,10-11,21H2,1-4H3,(H,22,24,25)/t19-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.170 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311266
((S)-1-((4-(difluoromethyl)-2′-methyl-[2,4...)Show SMILES CC(C)C[C@](C)(N)COc1cnc(cc1C(F)F)-c1ccnc(C)c1 |r| Show InChI InChI=1S/C19H25F2N3O/c1-12(2)9-19(4,22)11-25-17-10-24-16(8-15(17)18(20)21)14-5-6-23-13(3)7-14/h5-8,10,12,18H,9,11,22H2,1-4H3/t19-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.180 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311184
((S)-methyl (4-(4-((2-amino-2,4-dimethylpentyl)oxy)...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(F)c1 |r| Show InChI InChI=1S/C20H26FN3O3/c1-13(2)11-20(3,22)12-27-17-6-5-14(9-16(17)21)15-7-8-23-18(10-15)24-19(25)26-4/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.200 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM50604138
(CHEMBL5184381)Show SMILES COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(C)c1 |r| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.210 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311183
((S)-N-(4-(4-((2-amino-2,4-dimethylpentyl)oxy)-3-fl...)Show SMILES CC(C)C[C@](C)(N)COc1ccc(cc1F)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C20H26FN3O2/c1-13(2)11-20(4,22)12-26-18-6-5-15(9-17(18)21)16-7-8-23-19(10-16)24-14(3)25/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.240 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM50604136
(CHEMBL5180992)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(C)c1C |r| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.260 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311208
((S)-methyl (5-((2-amino-2,4-dimethylpentyl)oxy)-6-...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(C)n1 |r| Show InChI InChI=1S/C20H28N4O3/c1-13(2)11-20(4,21)12-27-17-7-6-16(23-14(17)3)15-8-9-22-18(10-15)24-19(25)26-5/h6-10,13H,11-12,21H2,1-5H3,(H,22,24,25)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| 0.290 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Rattus norvegicus (Rat)) | BDBM50099679
(3-Bromo-2-hydroxy-2-methyl-N-(4-nitro-3-trifluorom...)Show SMILES C[C@@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114119
BindingDB Entry DOI: 10.7270/Q2P55SHP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311269
((S)-1-((2′-(difluoromethyl)-4-methyl-[2,4...)Show SMILES CC(C)C[C@](C)(N)COc1cnc(cc1C)-c1ccnc(c1)C(F)F |r| Show InChI InChI=1S/C19H25F2N3O/c1-12(2)9-19(4,22)11-25-17-10-24-15(7-13(17)3)14-5-6-23-16(8-14)18(20)21/h5-8,10,12,18H,9,11,22H2,1-4H3/t19-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.300 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50067796
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin assessed as release of p-nitroanilide from chromogenic substrate |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311153
((S)-N-(4-(4-((2-amino-4-methylpentyl)oxy)-3-fluoro...)Show SMILES CC(C)C[C@H](N)COc1ccc(cc1F)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C19H24FN3O2/c1-12(2)8-16(21)11-25-18-5-4-14(9-17(18)20)15-6-7-22-19(10-15)23-13(3)24/h4-7,9-10,12,16H,8,11,21H2,1-3H3,(H,22,23,24)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.520 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50594916
(CHEMBL469759)Show SMILES C[C@@](O)(COc1ccc(cc1)C#N)C(=O)Nc1ccc(C#N)c(I)c1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.540 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114119
BindingDB Entry DOI: 10.7270/Q2P55SHP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311163
((S)-N-(4-(4-((2-amino-4-methylpentyl)oxy)-2,5-difl...)Show SMILES CC(C)C[C@H](N)COc1cc(F)c(cc1F)-c1ccnc(NC(C)=O)c1 |r| Show InChI InChI=1S/C19H23F2N3O2/c1-11(2)6-14(22)10-26-18-9-16(20)15(8-17(18)21)13-4-5-23-19(7-13)24-12(3)25/h4-5,7-9,11,14H,6,10,22H2,1-3H3,(H,23,24,25)/t14-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.600 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311188
((S)-methyl (4-(4-((2-amino-2,4-dimethylpentyl)oxy)...)Show SMILES COC(=O)Nc1cc(ccn1)-c1ccc(OC[C@@](C)(N)CC(C)C)c(CO)c1 |r| Show InChI InChI=1S/C21H29N3O4/c1-14(2)11-21(3,22)13-28-18-6-5-15(9-17(18)12-25)16-7-8-23-19(10-16)24-20(26)27-4/h5-10,14,25H,11-13,22H2,1-4H3,(H,23,24,26)/t21-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.630 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Mus musculus) | BDBM311381
((S)-1-((4-chloro-2′-methyl-[2,4′-bipyr...)Show SMILES CC(C)C[C@](C)(N)COc1cnc(cc1Cl)-c1ccnc(C)c1 |r| Show InChI InChI=1S/C23H32ClN3O3/c1-15(2)12-23(7,27-21(28)30-22(4,5)6)14-29-20-13-26-19(11-18(20)24)17-8-9-25-16(3)10-17/h8-11,13,15H,12,14H2,1-7H3,(H,27,28)/t23-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.700 | 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.1c02132
BindingDB Entry DOI: 10.7270/Q2TH8RSP |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM21278
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 0.730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-725519 from human CB1 receptor expressed in CHO cells after 90 mins by scintillation counting |
Bioorg Med Chem Lett 21: 6856-60 (2011)
Article DOI: 10.1016/j.bmcl.2011.09.016
BindingDB Entry DOI: 10.7270/Q2WS8TN3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50067797
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hefei University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin assessed as release of p-nitroanilide from chromogenic substrate |
Eur J Med Chem 146: 299-317 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ |
More data for this
Ligand-Target Pair | |
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