Found 199 hits with Last Name = 'hemsley' and Initial = 'p' 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 |
|---|
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278725
(CHEMBL4172769)Show SMILES OCc1ccccc1COc1nc(Cl)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl Show InChI InChI=1S/C18H14Cl3N3O4S/c19-13-6-3-7-14(16(13)21)29(26,27)24-17-18(23-15(20)8-22-17)28-10-12-5-2-1-4-11(12)9-25/h1-8,25H,9-10H2,(H,22,24) | UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.316 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT... |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278758
(CHEMBL4167445)Show SMILES Clc1cnc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(OCc2cccnc2)n1 Show InChI InChI=1S/C16H11Cl3N4O3S/c17-11-4-1-5-12(14(11)19)27(24,25)23-15-16(22-13(18)8-21-15)26-9-10-3-2-6-20-7-10/h1-8H,9H2,(H,21,23) | UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.631 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT... |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Mus musculus) | BDBM50278798
(CHEMBL4172635)Show InChI InChI=1S/C11H8Cl2FN3O3S/c1-20-11-10(15-5-8(14)16-11)17-21(18,19)7-4-2-3-6(12)9(7)13/h2-5H,1H3,(H,15,17) | KEGG
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278799
(CHEMBL4162364)Show InChI InChI=1S/C11H7Cl2F2N3O3S/c1-21-11-10(16-8(14)9(15)17-11)18-22(19,20)6-4-2-3-5(12)7(6)13/h2-4H,1H3,(H,16,18) | UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278798
(CHEMBL4172635)Show InChI InChI=1S/C11H8Cl2FN3O3S/c1-20-11-10(15-5-8(14)16-11)17-21(18,19)7-4-2-3-6(12)9(7)13/h2-5H,1H3,(H,15,17) | UniProtKB/SwissProt
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| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278793
(CHEMBL4160218)Show SMILES Clc1cnc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(OCC#C)n1 Show InChI InChI=1S/C13H8Cl3N3O3S/c1-2-6-22-13-12(17-7-10(15)18-13)19-23(20,21)9-5-3-4-8(14)11(9)16/h1,3-5,7H,6H2,(H,17,19) | UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT... |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553937
(US11325906, Example 1)Show SMILES CCc1cc2cnc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553940
(US11325906, Example 4)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
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UniChem
| Article
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Canis lupus familiaris) | BDBM50278798
(CHEMBL4172635)Show InChI InChI=1S/C11H8Cl2FN3O3S/c1-20-11-10(15-5-8(14)16-11)17-21(18,19)7-4-2-3-6(12)9(7)13/h2-5H,1H3,(H,15,17) | UniProtKB/SwissProt
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PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278794
(CHEMBL4175323)Show SMILES Clc1cnc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(OCc2cccc(Br)c2)n1 Show InChI InChI=1S/C17H11BrCl3N3O3S/c18-11-4-1-3-10(7-11)9-27-17-16(22-8-14(20)23-17)24-28(25,26)13-6-2-5-12(19)15(13)21/h1-8H,9H2,(H,22,24) | UniProtKB/SwissProt
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| PC cid
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT... |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278797
(CHEMBL4160846)Show InChI InChI=1S/C12H10Cl3N3O4S/c1-22-12-11(17-10(15)7(5-19)16-12)18-23(20,21)8-4-2-3-6(13)9(8)14/h2-4,19H,5H2,1H3,(H,17,18) | UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
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| Article
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
In vitro Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 was determined |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278727
(CHEMBL4173046)Show InChI InChI=1S/C11H8Cl2FN3O3S/c1-20-11-10(16-8(14)5-15-11)17-21(18,19)7-4-2-3-6(12)9(7)13/h2-5H,1H3,(H,16,17) | UniProtKB/SwissProt
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| PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT... |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601780
(CHEMBL5202060)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ccc(nn3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278798
(CHEMBL4172635)Show InChI InChI=1S/C11H8Cl2FN3O3S/c1-20-11-10(15-5-8(14)16-11)17-21(18,19)7-4-2-3-6(12)9(7)13/h2-5H,1H3,(H,15,17) | UniProtKB/SwissProt
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PC cid
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| Article
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601781
(CHEMBL5197101)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
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AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553947
(US11325906, Example 11)Show SMILES CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Mus musculus) | BDBM50378979
(CHEMBL2011441)Show InChI InChI=1S/C9H7BrClN3O3S2/c1-17-9-8(12-4-5(10)13-9)14-19(15,16)7-3-2-6(11)18-7/h2-4H,1H3,(H,12,14) | KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at mouse CCR4 |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
Myeloperoxidase
(Homo sapiens (Human)) | BDBM217354
(2-(3,5-bistrifluoromethylbenzylamino)-6-oxo-1H-pyr...)Show SMILES ONC(=O)c1cnc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[nH]c1=O Show InChI InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
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DrugBank
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PDB
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| PDB
Article
PubMed
| n/a | n/a | 5.01 | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Otago Christchurch
| Assay Description
Assays were performed at 22 °C with 2 nM MPO and 10 μM hydrogen peroxide (H2O2) in 20 mM NaH2PO4 buffer, pH 6.5 containing 140 mM NaCl, 10 mM ta... |
J Biol Chem 288: 36636-47 (2013)
Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM27566
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | PDB
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PC cid
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| PDB
Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50446130
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23 Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) | PDB
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| PDB
Article
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM27566
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | PDB
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| PDB
Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601767
(CHEMBL5190481)Show SMILES Fc1ccc(N2CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)c(F)c1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278801
(CHEMBL4165356)Show InChI InChI=1S/C11H8Cl3N3O3S/c1-20-11-10(16-8(13)5-15-11)17-21(18,19)7-4-2-3-6(12)9(7)14/h2-5H,1H3,(H,16,17) | UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278787
(CHEMBL4173861)Show InChI InChI=1S/C9H6Cl3N3O3S2/c1-18-8-7(13-2-5(11)14-8)15-20(16,17)9-6(12)4(10)3-19-9/h2-3H,1H3,(H,13,15) | UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
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| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT... |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601779
(CHEMBL5183769)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3cnc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601776
(CHEMBL5196187)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ccc(F)cc3F)cc2[nH]c1=O | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50084621
(BMN 673 | Talazoparib)Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601769
(CHEMBL5191396)Show SMILES Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3ccccc43)CC2)n1C | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601772
(CHEMBL5177596)Show SMILES Cc1cnc(N2CCN(Cc3ccc4c5CCCCc5c(=O)[nH]c4c3)CC2)n1C | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601768
(CHEMBL5193246)Show SMILES Cc1cnc(N2CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)n1C | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
C-C chemokine receptor type 4
(Mus musculus) | BDBM50278724
(CHEMBL4169247)Show InChI InChI=1S/C11H9Cl2N3O3S/c1-19-11-10(14-5-6-15-11)16-20(17,18)8-4-2-3-7(12)9(8)13/h2-6H,1H3,(H,14,16) | KEGG
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278785
(CHEMBL4170431)Show InChI InChI=1S/C11H8BrCl2N3O3S/c1-20-11-10(15-5-8(12)16-11)17-21(18,19)7-4-2-3-6(13)9(7)14/h2-5H,1H3,(H,15,17) | UniProtKB/SwissProt
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AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT... |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278786
(CHEMBL4165939)Show InChI InChI=1S/C11H8Cl3N3O3S/c1-20-11-10(15-5-8(13)16-11)17-21(18,19)7-4-2-3-6(12)9(7)14/h2-5H,1H3,(H,15,17) | UniProtKB/SwissProt
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AstraZeneca
Curated by ChEMBL
| Assay Description
Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278800
(CHEMBL4175972)Show InChI InChI=1S/C13H13Cl2N3O4S/c1-3-22-10-7-16-12(13(17-10)21-2)18-23(19,20)9-6-4-5-8(14)11(9)15/h4-7H,3H2,1-2H3,(H,16,18) | UniProtKB/SwissProt
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM209932
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-...)Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278723
(CHEMBL4162097)Show SMILES Clc1cnc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(OCc2cncnc2)n1 Show InChI InChI=1S/C15H10Cl3N5O3S/c16-10-2-1-3-11(13(10)18)27(24,25)23-14-15(22-12(17)6-21-14)26-7-9-4-19-8-20-5-9/h1-6,8H,7H2,(H,21,23) | UniProtKB/SwissProt
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AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT... |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278749
(CHEMBL4170833)Show SMILES CC(C)COc1nc(Cl)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl Show InChI InChI=1S/C14H14Cl3N3O3S/c1-8(2)7-23-14-13(18-6-11(16)19-14)20-24(21,22)10-5-3-4-9(15)12(10)17/h3-6,8H,7H2,1-2H3,(H,18,20) | UniProtKB/SwissProt
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM) |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278738
(CHEMBL4162555)Show InChI InChI=1S/C11H8Cl2FN3O3S/c1-20-11-10(15-5-8(12)16-11)17-21(18,19)7-4-2-3-6(14)9(7)13/h2-5H,1H3,(H,15,17) | UniProtKB/SwissProt
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AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT... |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278724
(CHEMBL4169247)Show InChI InChI=1S/C11H9Cl2N3O3S/c1-19-11-10(14-5-6-15-11)16-20(17,18)8-4-2-3-7(12)9(8)13/h2-6H,1H3,(H,14,16) | UniProtKB/SwissProt
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601777
(CHEMBL5200723)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ccc(cc3)C(=O)NC)cc2[nH]c1=O | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278802
(CHEMBL4164738)Show InChI InChI=1S/C9H7Cl2N3O3S2/c1-17-8-7(12-2-3-13-8)14-19(15,16)9-6(11)5(10)4-18-9/h2-4H,1H3,(H,12,14) | UniProtKB/SwissProt
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278761
(CHEMBL4168237)Show InChI InChI=1S/C12H11Cl2N3O3S/c1-7-8(13)4-3-5-9(7)21(18,19)17-11-12(20-2)16-10(14)6-15-11/h3-6H,1-2H3,(H,15,17) | UniProtKB/SwissProt
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM) |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Canis lupus familiaris) | BDBM50278724
(CHEMBL4169247)Show InChI InChI=1S/C11H9Cl2N3O3S/c1-19-11-10(14-5-6-15-11)16-20(17,18)8-4-2-3-7(12)9(8)13/h2-6H,1H3,(H,14,16) | UniProtKB/SwissProt
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278759
(CHEMBL4168775)Show InChI InChI=1S/C12H11Cl2N3O4S/c1-21-12-11(15-5-7(6-18)16-12)17-22(19,20)9-4-2-3-8(13)10(9)14/h2-5,18H,6H2,1H3,(H,15,17) | UniProtKB/SwissProt
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AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT... |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
Myeloperoxidase
(Homo sapiens (Human)) | BDBM217355
(4-benzyl-2-hydroxybenzenecarbohydroxamic acid (HX2...)Show InChI InChI=1S/C14H13NO3/c16-13-9-11(6-7-12(13)14(17)15-18)8-10-4-2-1-3-5-10/h1-7,9,16,18H,8H2,(H,15,17) | PDB
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| n/a | n/a | 25.1 | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Otago Christchurch
| Assay Description
Assays were performed at 22 °C with 2 nM MPO and 10 μM hydrogen peroxide (H2O2) in 20 mM NaH2PO4 buffer, pH 6.5 containing 140 mM NaCl, 10 mM ta... |
J Biol Chem 288: 36636-47 (2013)
Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601778
(CHEMBL5195580)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3cnc(cn3)C(=O)NC)cc2[nH]c1=O | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601775
(CHEMBL5181905)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ncc(C)n3C)cc2[nH]c1=O | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50084621
(BMN 673 | Talazoparib)Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601770
(CHEMBL5197824)Show SMILES Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3cccnc43)CC2)n1C | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50278724
(CHEMBL4169247)Show InChI InChI=1S/C11H9Cl2N3O3S/c1-19-11-10(14-5-6-15-11)16-20(17,18)8-4-2-3-7(12)9(8)13/h2-6H,1H3,(H,14,16) | UniProtKB/SwissProt
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at human CCR4 expressed in CHO cells coexpressing CD4+ assessed as inhibition of CCL22 induced Ca2+ mobilization |
ACS Med Chem Lett 8: 981-986 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00315
BindingDB Entry DOI: 10.7270/Q2KD21DK |
More data for this
Ligand-Target Pair | |
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