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Compile Data Set for Download or QSAR

Found 381 hits with Last Name = 'yarde' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239718
PNG
(CHEMBL4064666 | US10214537, Example 639)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F
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n/an/a<0.100n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232433
PNG
(CHEMBL4068514 | US10214537, Example 619)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12
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n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232438
PNG
(CHEMBL4100063 | US10214537, Example 256)
Show SMILES CC(=O)N1CCN(C(C1)c1cccnc1)c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12
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n/an/a 0.5n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232433
PNG
(CHEMBL4068514 | US10214537, Example 619)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM284821
PNG
(1-((cis)-4-(5-(4-amino-5-(1-(tetrahydro-2H-pyran-4...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1c1cncc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12)C(C)=O |r|
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n/an/a 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM284872
PNG
(7-(2-(4-(oxetan-3-yl)piperazin-1- yl)pyridin-4-yl)...)
Show SMILES Nc1ncnn2c(cc(-c3ccnn3C3CCOCC3)c12)-c1ccnc(c1)N1CCN(CC1)C1COC1
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n/an/a 0.800n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50168472
PNG
(CHEMBL3805348 | US9765060, Compound X)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1/C21H16ClN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(30)29(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/s2
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n/an/a 0.800n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436256
PNG
(CHEMBL2398726)
Show SMILES CC(C)[C@@H](NC(=O)[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C24H35ClN2O4/c1-15(2)20(26-21(29)16-5-10-19(28)13-16)22(30)27-12-11-24(31,23(3,4)14-27)17-6-8-18(25)9-7-17/h6-9,15-16,19-20,28,31H,5,10-14H2,1-4H3,(H,26,29)/t16-,19-,20-,24+/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human CCR1


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436283
PNG
(CHEMBL2398729)
Show SMILES CC(C)[C@@H](NC(=O)[C@@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C24H35ClN2O4/c1-15(2)20(26-21(29)16-5-10-19(28)13-16)22(30)27-12-11-24(31,23(3,4)14-27)17-6-8-18(25)9-7-17/h6-9,15-16,19-20,28,31H,5,10-14H2,1-4H3,(H,26,29)/t16-,19+,20-,24+/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human CCR1


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232455
PNG
(CHEMBL4097699 | US10214537, Example 244)
Show SMILES CC(=O)N1CCN(C(C1)C(F)(F)F)c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12
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n/an/a 0.800n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232456
PNG
(CHEMBL4090888 | US10214537, Example 289)
Show SMILES Nc1ncnn2c(cc(-c3ccnn3C3CCOCC3)c12)-c1cccc(c1)N1CCN(CC1)C1COC1
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n/an/a 0.900n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232439
PNG
(CHEMBL4079663 | US10214537, Example 291)
Show SMILES CC(=O)N1CCN(C(C1)c1ccccc1)c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12
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n/an/a 0.900n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232457
PNG
(CHEMBL4091002 | US10214537, Example 225)
Show SMILES C[C@H]1CN(C[C@@H](C)N1c1cc(F)cc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12)C(C)=O |r|
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n/an/a 0.900n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056504
PNG
(CHEMBL3334824)
Show SMILES CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056498
PNG
(CHEMBL3334818)
Show SMILES CC(C)[C@@H](NC(=O)NCc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C26H34ClN3O3/c1-18(2)22(29-24(32)28-16-19-8-6-5-7-9-19)23(31)30-15-14-26(33,25(3,4)17-30)20-10-12-21(27)13-11-20/h5-13,18,22,33H,14-17H2,1-4H3,(H2,28,29,32)/t22-,26+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239736
PNG
(CHEMBL4074315 | US10214537, Example 637)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cc(ccc1C#N)-c1cc(Cl)c2c(N)ncnn12
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436260
PNG
(CHEMBL2398717)
Show SMILES CC(C)[C@@H](NC(=O)CC1CC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C23H33ClN2O3/c1-15(2)20(25-19(27)13-16-5-6-16)21(28)26-12-11-23(29,22(3,4)14-26)17-7-9-18(24)10-8-17/h7-10,15-16,20,29H,5-6,11-14H2,1-4H3,(H,25,27)/t20-,23+/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human CCR1


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436256
PNG
(CHEMBL2398726)
Show SMILES CC(C)[C@@H](NC(=O)[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C24H35ClN2O4/c1-15(2)20(26-21(29)16-5-10-19(28)13-16)22(30)27-12-11-24(31,23(3,4)14-27)17-6-8-18(25)9-7-17/h6-9,15-16,19-20,28,31H,5,10-14H2,1-4H3,(H,26,29)/t16-,19-,20-,24+/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 assessed as inhibition of RANTES-induced chemotaxis


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239752
PNG
(CHEMBL4067315 | US10214537, Example 585)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cc(ccc1C)-c1cc(Cl)c2c(N)ncnn12
PDB
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239744
PNG
(CHEMBL4071965 | US10214537, Example 643)
Show SMILES C[C@H]1CN(C(C)=O)C(C)(C)C(=O)N1c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F |r|
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by dibutyryl cyclic adenosine 3', 5...


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436288
PNG
(CHEMBL2398728)
Show SMILES CC(C)[C@@H](NC(=O)[C@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C24H35ClN2O4/c1-15(2)20(26-21(29)16-5-10-19(28)13-16)22(30)27-12-11-24(31,23(3,4)14-27)17-6-8-18(25)9-7-17/h6-9,15-16,19-20,28,31H,5,10-14H2,1-4H3,(H,26,29)/t16-,19+,20+,24-/m0/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232452
PNG
(CHEMBL4070023 | US10214537, Example 229)
Show SMILES COc1cc(cc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12)N1[C@@H](C)CN(C[C@H]1C)C(C)=O |r|
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Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232434
PNG
(CHEMBL4091410 | US10214537, Example 252)
Show SMILES CC(=O)N1CCN(CC1c1cccnc1)c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12
PDB
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Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436282
PNG
(CHEMBL2398769)
Show SMILES CC(C)[C@@H](NC(=O)Cc1ccncc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C25H32ClN3O3/c1-17(2)22(28-21(30)15-18-9-12-27-13-10-18)23(31)29-14-11-25(32,24(3,4)16-29)19-5-7-20(26)8-6-19/h5-10,12-13,17,22,32H,11,14-16H2,1-4H3,(H,28,30)/t22-,25+/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human CCR1


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436287
PNG
(CHEMBL2398744)
Show SMILES CC(C)CCC(=O)N[C@H](C(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C24H37ClN2O3/c1-16(2)7-12-20(28)26-21(17(3)4)22(29)27-14-13-24(30,23(5,6)15-27)18-8-10-19(25)11-9-18/h8-11,16-17,21,30H,7,12-15H2,1-6H3,(H,26,28)/t21-,24+/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232437
PNG
(CHEMBL4073217 | US10214537, Example 260)
Show SMILES CC(=O)N1CCN(C(C1)c1ccc(Cl)cc1)c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12
PDB
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Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50232430
PNG
(CHEMBL4061855 | US10214537, Example 262)
Show SMILES C[C@H]1CN(C[C@@H](C)N1c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12)C(C)=O |r|
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Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239741
PNG
(CHEMBL4095752)
Show SMILES C[C@@H]1CN(C(C)=O)C(C)(C)C(=O)N1c1cc(ccc1C#N)-c1cc(Cl)c2c(N)ncnn12 |r|
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by dibutyryl cyclic adenosine 3', 5...


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232430
PNG
(CHEMBL4061855 | US10214537, Example 262)
Show SMILES C[C@H]1CN(C[C@@H](C)N1c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12)C(C)=O |r|
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Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239746
PNG
(CHEMBL4094693)
Show SMILES CC(C)c1cc(on1)-c1cc(-c2cccc(c2)N2CCN(C(C)=O)C(C)(C)C2=O)n2ncnc(N)c12
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239723
PNG
(CHEMBL4074193 | US10214537, Example 478)
Show SMILES CC(C)c1nnc(o1)-c1cc(-c2cccc(c2)N2CCN(C(C)=O)C(C)(C)C2=O)n2ncnc(N)c12
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436284
PNG
(CHEMBL2398747 | US8633226, 460)
Show SMILES CC(C)[C@@H](NC(=O)C1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C24H35ClN2O3/c1-16(2)20(26-21(28)17-7-5-6-8-17)22(29)27-14-13-24(30,23(3,4)15-27)18-9-11-19(25)12-10-18/h9-12,16-17,20,30H,5-8,13-15H2,1-4H3,(H,26,28)/t20-,24+/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human CCR1


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232436
PNG
(CHEMBL4083625 | US10214537, Example 246)
Show SMILES C[C@H]1CN(C[C@@H](C)N1C(C)=O)c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12 |r|
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Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232451
PNG
(CHEMBL4064155 | US10214537, Example 267)
Show SMILES C[C@H]1CN(C[C@@H](C)N1c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12)C(=O)CO |r|
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Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239734
PNG
(CHEMBL4097222 | US10214537, Example 628)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cc(ccc1Cl)-c1cc(Cl)c2c(N)ncnn12
PDB
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by dibutyryl cyclic adenosine 3', 5...


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436288
PNG
(CHEMBL2398728)
Show SMILES CC(C)[C@@H](NC(=O)[C@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C24H35ClN2O4/c1-15(2)20(26-21(29)16-5-10-19(28)13-16)22(30)27-12-11-24(31,23(3,4)14-27)17-6-8-18(25)9-7-17/h6-9,15-16,19-20,28,31H,5,10-14H2,1-4H3,(H,26,29)/t16-,19+,20+,24-/m0/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human CCR1


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239716
PNG
(CHEMBL4078237 | US10214537, Example 587)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cc(ccc1C(F)(F)F)-c1cc(Cl)c2c(N)ncnn12
PDB
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Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239743
PNG
(CHEMBL4083358 | US10214537, Example 644)
Show SMILES C[C@@H]1CN(C(C)=O)C(C)(C)C(=O)N1c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F |r|
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50232440
PNG
(CHEMBL4083101 | US10214537, Example 618)
Show SMILES C[C@H]1CN(CCN1c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12)C(C)=O |r|
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Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436287
PNG
(CHEMBL2398744)
Show SMILES CC(C)CCC(=O)N[C@H](C(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C24H37ClN2O3/c1-16(2)7-12-20(28)26-21(17(3)4)22(29)27-14-13-24(30,23(5,6)15-27)18-8-10-19(25)11-9-18/h8-11,16-17,21,30H,7,12-15H2,1-6H3,(H,26,28)/t21-,24+/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human CCR1


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436308
PNG
(CHEMBL2398739)
Show SMILES CC(C)[C@@H](NC(=O)CCCc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C28H37ClN2O3/c1-20(2)25(30-24(32)12-8-11-21-9-6-5-7-10-21)26(33)31-18-17-28(34,27(3,4)19-31)22-13-15-23(29)16-14-22/h5-7,9-10,13-16,20,25,34H,8,11-12,17-19H2,1-4H3,(H,30,32)/t25-,28+/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human CCR1


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239718
PNG
(CHEMBL4064666 | US10214537, Example 639)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F
PDB
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM284871
PNG
(7-(2-(piperazin-1-yl)pyridin-4-yl)-5- (1-(tetrahyd...)
Show SMILES Nc1ncnn2c(cc(-c3ccnn3C3CCOCC3)c12)-c1ccnc(c1)N1CCNCC1
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Bristol-Myers Squibb

Curated by ChEMBL




Bioorg Med Chem Lett 27: 855-861 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8VFH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436286
PNG
(CHEMBL2398737)
Show SMILES CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C26H33ClN2O3/c1-18(2)23(28-22(30)16-19-8-6-5-7-9-19)24(31)29-15-14-26(32,25(3,4)17-29)20-10-12-21(27)13-11-20/h5-13,18,23,32H,14-17H2,1-4H3,(H,28,30)/t23-,26+/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436307
PNG
(CHEMBL2398746)
Show SMILES CC(C)[C@@H](NC(=O)C1CCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C23H33ClN2O3/c1-15(2)19(25-20(27)16-6-5-7-16)21(28)26-13-12-23(29,22(3,4)14-26)17-8-10-18(24)11-9-17/h8-11,15-16,19,29H,5-7,12-14H2,1-4H3,(H,25,27)/t19-,23+/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human CCR1


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239737
PNG
(CHEMBL4094814 | US10214537, Example 573)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cc(ccc1C(F)(F)F)-c1cc(c2c(N)ncnn12)C(F)(F)F
PDB
MMDB

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n/an/a 1.90n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by dibutyryl cyclic adenosine 3', 5...


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239715
PNG
(CHEMBL4087215 | US10214537, Example 349)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cccc(c1)-c1cc(-c2cnn(c2)C2CC2)c2c(N)ncnn12
PDB
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n/an/a 1.90n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436285
PNG
(CHEMBL2398743 | US8633226, 466)
Show SMILES CC(C)CC(=O)N[C@H](C(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C23H35ClN2O3/c1-15(2)13-19(27)25-20(16(3)4)21(28)26-12-11-23(29,22(5,6)14-26)17-7-9-18(24)10-8-17/h7-10,15-16,20,29H,11-14H2,1-6H3,(H,25,27)/t20-,23+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis


Bioorg Med Chem Lett 23: 3833-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.079
BindingDB Entry DOI: 10.7270/Q24X596G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239739
PNG
(CHEMBL4073255 | US10214537, Example 629)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cc(ccc1S(C)(=O)=O)-c1cc(c2c(N)ncnn12)C(F)(F)F
PDB
MMDB

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n/an/a 1.90n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
BindingDB Entry DOI: 10.7270/Q2WW7KVJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056441
PNG
(CHEMBL3334725)
Show SMILES CC(C)[C@@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C24H36ClN3O3/c1-16(2)20(27-22(30)26-19-7-5-6-8-19)21(29)28-14-13-24(31,23(3,4)15-28)17-9-11-18(25)12-10-17/h9-12,16,19-20,31H,5-8,13-15H2,1-4H3,(H2,26,27,30)/t20-,24+/s2
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n/an/a 2n/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
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