Found 28193 hits with Last Name = 'che' and Initial = 'k' 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 | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM85357
(2-[[(2R,3S)-2-[[4-[(2-Oxo-2,3-dihydro-1H-benzimida...)Show SMILES C[C@H]([C@@H](NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)NC(CCCCN)C(=O)OC(C)(C)C)c1c[nH]c2ccccc12 Show InChI InChI=1S/C35H47N7O5/c1-22(25-21-37-26-12-6-5-11-24(25)26)30(31(43)38-28(14-9-10-18-36)32(44)47-35(2,3)4)40-33(45)41-19-16-23(17-20-41)42-29-15-8-7-13-27(29)39-34(42)46/h5-8,11-13,15,21-23,28,30,37H,9-10,14,16-20,36H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t22-,28?,30+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by PDSP Ki Database
| |
Proc Natl Acad Sci U S A 95: 10836-41 (1998)
Article DOI: 10.1073/pnas.95.18.10836
BindingDB Entry DOI: 10.7270/Q2XW4HCM |
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)) | 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 | |
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 | |
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 | |
Delta-type opioid receptor
(Rattus norvegicus (rat)) | BDBM50375695
(CHEMBL270984)Show SMILES Cc1cc(O)cc(O)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(O)=O Show InChI InChI=1S/C43H49N5O9/c1-27-20-32(49)23-38(50)33(27)24-34(44)41(53)48-25-31-17-9-8-16-30(31)22-37(48)40(52)47-36(21-28-12-4-2-5-13-28)39(51)46-35(42(54)55)18-10-11-19-45-43(56)57-26-29-14-6-3-7-15-29/h2-9,12-17,20,23,34-37,49-50H,10-11,18-19,21-22,24-26,44H2,1H3,(H,45,56)(H,46,51)(H,47,52)(H,54,55)/t34-,35-,36-,37+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stanford University School of Medicine
Curated by ChEMBL
| Assay Description
Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane |
J Med Chem 51: 1817-23 (2008)
Article DOI: 10.1021/jm7014765
BindingDB Entry DOI: 10.7270/Q24T6K7K |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-2/beta-2
(Rattus norvegicus (Rat)) | BDBM50049757
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Chicago
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells |
J Med Chem 49: 2673-6 (2006)
Article DOI: 10.1021/jm051196m
BindingDB Entry DOI: 10.7270/Q2GX4F96 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605332
(CHEMBL5195031)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccnc4)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1 | PDB
UniProtKB/SwissProt
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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605353
(CHEMBL5190717)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@@H](C1CC1)c1cc(C)ccn1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| <0.0200 | 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.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605352
(CHEMBL5198319)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@H](C1CC1)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605350
(CHEMBL5177656)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@@H](C)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605349
(CHEMBL5191181)Show SMILES CCc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(CC)nc2C(F)(F)F)c1 | PDB
UniProtKB/SwissProt
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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605348
(CHEMBL5183319)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)ccn3)CCc12 | PDB
UniProtKB/SwissProt
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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605347
(CHEMBL5174178)Show SMILES CCc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(C)nc2C(F)(F)F)c1 | PDB
UniProtKB/SwissProt
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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605346
(CHEMBL5177738)Show SMILES COc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(C)nc2C(F)(F)F)c1 | PDB
UniProtKB/SwissProt
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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605355
(CHEMBL5170717)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)[C@@H](C1CC1)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605356
(CHEMBL5170071)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)[C@H](C1CC1)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50520131
(CHEMBL4588661)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1 Show InChI InChI=1S/C30H31FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16,32H,7-8,17-18H2,1-4H3 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605323
(CHEMBL5174357)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3C(F)(F)F)C2=O)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605325
(CHEMBL5199203)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cc(C)ncc3C)C2=O)cc(OC)c1 | PDB
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| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605330
(CHEMBL5201192)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1 | PDB
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| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605331
(CHEMBL5190578)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccn(C)c2=N)cc2C(=O)N(Cc3cc(OC)cc(OC)c3)CCc12 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605350
(CHEMBL5177656)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@@H](C)c1cc(OC)ccn1 |r| | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605336
(CHEMBL5202831)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605343
(CHEMBL5190556)Show SMILES Cc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3cc(C)ccn3)C(=O)c2c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605322
(CHEMBL5169425)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cc(C)cnc3C)C2=O)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605327
(CHEMBL5181314)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2cn(C)nc2C)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605329
(CHEMBL5186072)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2cc(C)nn2C)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605339
(CHEMBL5171051)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccnc4C4CC4)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605337
(CHEMBL5192283)Show SMILES CCc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3cc(OC)cc(OC)c3)C(=O)c2c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605354
(CHEMBL5179388)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)[C@H](C)c1cc(OC)ccn1 |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605324
(CHEMBL5182982)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccncc3C)C2=O)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605351
(CHEMBL5180435)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@H](C)c1cc(OC)ccn1 |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(BtCoV) | BDBM420298
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1 | PDB
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TBA
| Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q232001P |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(BtCoV) | BDBM420298
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1 | PDB
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TBA
| Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q232001P |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605318
(CHEMBL5171315)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3OC)C2=O)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605319
(CHEMBL5171953)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3O)C2=O)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605320
(CHEMBL5202878)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3C)C2=O)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
Cysteine protease
(Trypanosoma brucei rhodesiense) | BDBM50258507
(CHEMBL4078345)Show SMILES CC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C30H32N2O4/c1-23(33)17-19-27(20-18-24-11-5-2-6-12-24)31-29(34)28(21-25-13-7-3-8-14-25)32-30(35)36-22-26-15-9-4-10-16-26/h2-17,19,27-28H,18,20-22H2,1H3,(H,31,34)(H,32,35)/b19-17+/t27-,28+/m1/s1 | PDB
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Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina , Viale Annunziata, 98168 Messina, Italy.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl... |
J Med Chem 60: 6911-6923 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00405
BindingDB Entry DOI: 10.7270/Q2FJ2K73 |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605342
(CHEMBL5194215)Show SMILES Cc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3cccc(C)n3)C(=O)c2c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM81767
(15-28-Somatostatin-28 | CAS_38916-34-6 | CB6417646...)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O |r| Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1 | PDB
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| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by PDSP Ki Database
| |
Proc Natl Acad Sci U S A 95: 10836-41 (1998)
Article DOI: 10.1073/pnas.95.18.10836
BindingDB Entry DOI: 10.7270/Q2XW4HCM |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50064772
(Ala-Gly-cyclo[Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-...)Show SMILES C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50+,51-,52-,53-,54-,55+,56-,57-,58+,59-,62+,63+/m0/s1 | PDB
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| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards human sst2 receptor expressed in CHO-K1 cells |
J Med Chem 41: 2175-9 (1998)
Article DOI: 10.1021/jm980194h
BindingDB Entry DOI: 10.7270/Q2XW4KGS |
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Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50049757
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2 | PDB
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Reactome pathway
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| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Chicago
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells |
J Med Chem 49: 2673-6 (2006)
Article DOI: 10.1021/jm051196m
BindingDB Entry DOI: 10.7270/Q2GX4F96 |
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
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| 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 | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50520121
(CHEMBL4441671 | US10844044, Example 1)Show SMILES Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(c1)C(=O)NCc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34) | PDB
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| 0.0440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Frederick National Laboratory for Cancer Research
Curated by ChEMBL
| Assay Description
Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer... |
J Med Chem 63: 656-675 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01608
BindingDB Entry DOI: 10.7270/Q2HD801W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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