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Compile Data Set for Download or QSAR

Found 573 hits with Last Name = 'swinamer' and Initial = 'a'   
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
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508208
PNG
(CHEMBL4457209)
Show SMILES CCC(NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1)c1ccnc(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H20FN5O3S/c1-3-19(14-8-9-25-21(10-14)32(2,30)31)27-22(29)18-11-24-13-20-17(18)12-26-28(20)16-6-4-15(23)5-7-16/h4-13,19H,3H2,1-2H3,(H,27,29)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508174
PNG
(CHEMBL4464625)
Show SMILES CC[C@H](NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1)c1ccnc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H20FN5O3S/c1-3-19(14-8-9-25-21(10-14)32(2,30)31)27-22(29)18-11-24-13-20-17(18)12-26-28(20)16-6-4-15(23)5-7-16/h4-13,19H,3H2,1-2H3,(H,27,29)/t19-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508174
PNG
(CHEMBL4464625)
Show SMILES CC[C@H](NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1)c1ccnc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H20FN5O3S/c1-3-19(14-8-9-25-21(10-14)32(2,30)31)27-22(29)18-11-24-13-20-17(18)12-26-28(20)16-6-4-15(23)5-7-16/h4-13,19H,3H2,1-2H3,(H,27,29)/t19-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508182
PNG
(CHEMBL4475581)
Show SMILES CCCC(NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1)c1ccnc(c1)S(C)(=O)=O
Show InChI InChI=1S/C23H22FN5O3S/c1-3-4-20(15-9-10-26-22(11-15)33(2,31)32)28-23(30)19-12-25-14-21-18(19)13-27-29(21)17-7-5-16(24)6-8-17/h5-14,20H,3-4H2,1-2H3,(H,28,30)
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50518185
PNG
(CHEMBL4571977)
Show SMILES CC(C)(O)c1ccc2OCc3ncccc3\C(=C\CCN3CC[C@](O)(c4ccc(Cl)cc4)C(C)(C)C3)c2c1 |r|
Show InChI InChI=1S/C32H37ClN2O3/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3/b25-8-/t32-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 435-440 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.015
BindingDB Entry DOI: 10.7270/Q2D79FSV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508174
PNG
(CHEMBL4464625)
Show SMILES CC[C@H](NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1)c1ccnc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H20FN5O3S/c1-3-19(14-8-9-25-21(10-14)32(2,30)31)27-22(29)18-11-24-13-20-17(18)12-26-28(20)16-6-4-15(23)5-7-16/h4-13,19H,3H2,1-2H3,(H,27,29)/t19-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MIP1alpha-stimulated CCR1 internalization in human whole blood preincubated for 30 mins followed by MIP1alpha-stimulation and measured ...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50360301
PNG
(CHEMBL1933288 | US9150577, 93)
Show SMILES C[C@@H]1CCNC(=O)c2cc3ccc(cc3n12)C(=O)Nc1nc2ccccc2n1CCCN(C)C |r|
Show InChI InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2

Bioorg Med Chem Lett 22: 738-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.029
BindingDB Entry DOI: 10.7270/Q2348KTR
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50319985
PNG
(CHEMBL1083622 | N-(3,3-bis(4-fluorophenyl)propyl)-...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)N1CCC(CC1)Oc1cnccn1)c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N4O2/c26-20-5-1-18(2-6-20)23(19-3-7-21(27)8-4-19)9-12-30-25(32)31-15-10-22(11-16-31)33-24-17-28-13-14-29-24/h1-8,13-14,17,22-23H,9-12,15-16H2,(H,30,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase

Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50360293
PNG
(CHEMBL1933280 | US9150577, 81)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2ccccc12
Show InChI InChI=1S/C22H21N5O2/c1-2-26-17-7-4-3-6-16(17)24-22(26)25-20(28)15-9-8-14-12-19-21(29)23-10-5-11-27(19)18(14)13-15/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,23,29)(H,24,25,28)
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Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2

Bioorg Med Chem Lett 22: 738-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.029
BindingDB Entry DOI: 10.7270/Q2348KTR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50208999
PNG
((R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O |r|
Show InChI InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay

Bioorg Med Chem Lett 29: 435-440 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.015
BindingDB Entry DOI: 10.7270/Q2D79FSV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508210
PNG
(CHEMBL4518015)
Show SMILES CS(=O)(=O)c1cc(CNC(=O)c2cncc3n(ncc23)-c2ccc(F)cc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H16F4N4O3S/c1-34(32,33)17-7-13(6-14(8-17)22(24,25)26)9-28-21(31)19-10-27-12-20-18(19)11-29-30(20)16-4-2-15(23)3-5-16/h2-8,10-12H,9H2,1H3,(H,28,31)
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n/an/a 1.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50208999
PNG
((R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O |r|
Show InChI InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 435-440 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.015
BindingDB Entry DOI: 10.7270/Q2D79FSV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508183
PNG
(CHEMBL4562738)
Show SMILES CC(NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1)c1ccnc(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H18FN5O3S/c1-13(14-7-8-24-20(9-14)31(2,29)30)26-21(28)18-10-23-12-19-17(18)11-25-27(19)16-5-3-15(22)4-6-16/h3-13H,1-2H3,(H,26,28)
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n/an/a 1.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
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=1S/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+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay

Bioorg Med Chem Lett 29: 435-440 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.015
BindingDB Entry DOI: 10.7270/Q2D79FSV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508172
PNG
(CHEMBL4456123)
Show SMILES CS(=O)(=O)c1cc(ccn1)C1(CC1)NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1
Show InChI InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50518185
PNG
(CHEMBL4571977)
Show SMILES CC(C)(O)c1ccc2OCc3ncccc3\C(=C\CCN3CC[C@](O)(c4ccc(Cl)cc4)C(C)(C)C3)c2c1 |r|
Show InChI InChI=1S/C32H37ClN2O3/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3/b25-8-/t32-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay

Bioorg Med Chem Lett 29: 435-440 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.015
BindingDB Entry DOI: 10.7270/Q2D79FSV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50518184
PNG
(CHEMBL4444976)
Show SMILES COc1cc(ccc1Cl)N1CCN(CC1)C(=O)Cn1nc(-c2ncc[nH]2)c2cccnc12
Show InChI InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 435-440 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.015
BindingDB Entry DOI: 10.7270/Q2D79FSV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))		BDBM50215054
PNG
(1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(6...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,42)
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of Jnk2

Bioorg Med Chem Lett 17: 4242-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.042
BindingDB Entry DOI: 10.7270/Q27S7NHZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508172
PNG
(CHEMBL4456123)
Show SMILES CS(=O)(=O)c1cc(ccn1)C1(CC1)NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1
Show InChI InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508173
PNG
(CHEMBL4475173)
Show SMILES CNS(=O)(=O)c1ccc(CNC(=O)c2cncc3n(ncc23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H18FN5O3S/c1-23-31(29,30)17-8-2-14(3-9-17)10-25-21(28)19-11-24-13-20-18(19)12-26-27(20)16-6-4-15(22)5-7-16/h2-9,11-13,23H,10H2,1H3,(H,25,28)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508211
PNG
(CHEMBL4474606)
Show SMILES CS(=O)(=O)c1cc(ccn1)C1(CCC1)NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1
Show InChI InChI=1S/C23H20FN5O3S/c1-33(31,32)21-11-15(7-10-26-21)23(8-2-9-23)28-22(30)19-12-25-14-20-18(19)13-27-29(20)17-5-3-16(24)4-6-17/h3-7,10-14H,2,8-9H2,1H3,(H,28,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50360291
PNG
(CHEMBL1933278 | US9150577, 114)
Show SMILES O=C(Nc1cnn(Cc2ccncc2)c1)c1ccc2cc3C(=O)NCCCn3c2c1
Show InChI InChI=1S/C22H20N6O2/c29-21(26-18-12-25-27(14-18)13-15-4-7-23-8-5-15)17-3-2-16-10-20-22(30)24-6-1-9-28(20)19(16)11-17/h2-5,7-8,10-12,14H,1,6,9,13H2,(H,24,30)(H,26,29)
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Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2

Bioorg Med Chem Lett 22: 738-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.029
BindingDB Entry DOI: 10.7270/Q2348KTR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508180
PNG
(CHEMBL4448761)
Show SMILES Fc1ccc(cc1)-n1ncc2c(cncc12)C(=O)NCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H14F4N4O/c22-15-4-6-16(7-5-15)29-19-12-26-10-18(17(19)11-28-29)20(30)27-9-13-2-1-3-14(8-13)21(23,24)25/h1-8,10-12H,9H2,(H,27,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))		BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of JNK2alpha2 (unknown origin) by by exchange curve binding kinetic analysis

Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50319986
PNG
(CHEMBL1085743 | N-(3,3-bis(4-fluorophenyl)propyl)-...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)N1CCC(C1)c1cnccn1)c1ccc(F)cc1
Show InChI InChI=1S/C24H24F2N4O/c25-20-5-1-17(2-6-20)22(18-3-7-21(26)8-4-18)9-11-29-24(31)30-14-10-19(16-30)23-15-27-12-13-28-23/h1-8,12-13,15,19,22H,9-11,14,16H2,(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase

Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
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=1S/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+/m1/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 435-440 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.015
BindingDB Entry DOI: 10.7270/Q2D79FSV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50518184
PNG
(CHEMBL4444976)
Show SMILES COc1cc(ccc1Cl)N1CCN(CC1)C(=O)Cn1nc(-c2ncc[nH]2)c2cccnc12
Show InChI InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay

Bioorg Med Chem Lett 29: 435-440 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.015
BindingDB Entry DOI: 10.7270/Q2D79FSV
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50360300
PNG
(CHEMBL1933287 | US9150577, 105)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2cccnc12
Show InChI InChI=1S/C21H20N6O2/c1-2-26-18-15(5-3-8-22-18)24-21(26)25-19(28)14-7-6-13-11-17-20(29)23-9-4-10-27(17)16(13)12-14/h3,5-8,11-12H,2,4,9-10H2,1H3,(H,23,29)(H,24,25,28)
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Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2

Bioorg Med Chem Lett 22: 738-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.029
BindingDB Entry DOI: 10.7270/Q2348KTR
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50319986
PNG
(CHEMBL1085743 | N-(3,3-bis(4-fluorophenyl)propyl)-...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)N1CCC(C1)c1cnccn1)c1ccc(F)cc1
Show InChI InChI=1S/C24H24F2N4O/c25-20-5-1-17(2-6-20)22(18-3-7-21(26)8-4-18)9-11-29-24(31)30-14-10-19(16-30)23-15-27-12-13-28-23/h1-8,12-13,15,19,22H,9-11,14,16H2,(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase assessed as [2-3H]-trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay

Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50361851
PNG
(CHEMBL1938803 | US9150577, 55)
Show SMILES O=C(Nc1nc2ccccc2[nH]1)c1ccc2cc3C(=O)NCCCn3c2c1
Show InChI InChI=1S/C20H17N5O2/c26-18(24-20-22-14-4-1-2-5-15(14)23-20)13-7-6-12-10-17-19(27)21-8-3-9-25(17)16(12)11-13/h1-2,4-7,10-11H,3,8-9H2,(H,21,27)(H2,22,23,24,26)
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Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RSK2 phosphorylation by luminescence assay

Bioorg Med Chem Lett 22: 733-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.030
BindingDB Entry DOI: 10.7270/Q2XW4K7N
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50319984
PNG
(4-(pyrimidin-2-yloxy)-N-(2-(trifluoromethoxy)benzy...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(CC1)Oc1ncccn1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)28-15-5-2-1-4-13(15)12-24-17(26)25-10-6-14(7-11-25)27-16-22-8-3-9-23-16/h1-5,8-9,14H,6-7,10-12H2,(H,24,26)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase

Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508168
PNG
(CHEMBL4475237)
Show SMILES CNS(=O)(=O)c1ccc(CNC(=O)c2cccc3n(ncc23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H19FN4O3S/c1-24-31(29,30)18-11-5-15(6-12-18)13-25-22(28)19-3-2-4-21-20(19)14-26-27(21)17-9-7-16(23)8-10-17/h2-12,14,24H,13H2,1H3,(H,25,28)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))		BDBM50396463
PNG
(CHEMBL2170611)
Show SMILES CC(=O)N1CCC(CC1)c1cc(C)c(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C17H21F3N4O2/c1-9-7-13(11-3-5-24(6-4-11)10(2)25)14(17(18,19)20)8-12(9)15(26)23-16(21)22/h7-8,11H,3-6H2,1-2H3,(H4,21,22,23,26)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins

J Med Chem 55: 7114-40 (2012)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508206
PNG
(CHEMBL4465000)
Show SMILES CC(C)NS(=O)(=O)c1ccc(CNC(=O)c2cccc3n(ncc23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H23FN4O3S/c1-16(2)28-33(31,32)20-12-6-17(7-13-20)14-26-24(30)21-4-3-5-23-22(21)15-27-29(23)19-10-8-18(25)9-11-19/h3-13,15-16,28H,14H2,1-2H3,(H,26,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508214
PNG
(CHEMBL4475918)
Show SMILES CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cccc3n(ncc23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H21FN4O3S/c1-27(2)32(30,31)19-12-6-16(7-13-19)14-25-23(29)20-4-3-5-22-21(20)15-26-28(22)18-10-8-17(24)9-11-18/h3-13,15H,14H2,1-2H3,(H,25,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50360297
PNG
(CHEMBL1933284)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2cc(Cl)ccc12
Show InChI InChI=1S/C22H20ClN5O2/c1-2-27-17-7-6-15(23)12-16(17)25-22(27)26-20(29)14-5-4-13-10-19-21(30)24-8-3-9-28(19)18(13)11-14/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,30)(H,25,26,29)
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Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2

Bioorg Med Chem Lett 22: 738-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.029
BindingDB Entry DOI: 10.7270/Q2348KTR
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))		BDBM50396469
PNG
(CHEMBL2170610)
Show SMILES CC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25)
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins

J Med Chem 55: 7114-40 (2012)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508186
PNG
(CHEMBL4441094)
Show SMILES CS(=O)(=O)c1cc(CNC(=O)c2cncc3n(ncc23)-c2ccc(F)cc2)ccn1
Show InChI InChI=1S/C20H16FN5O3S/c1-30(28,29)19-8-13(6-7-23-19)9-24-20(27)17-10-22-12-18-16(17)11-25-26(18)15-4-2-14(21)3-5-15/h2-8,10-12H,9H2,1H3,(H,24,27)
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n/an/a 6.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50360289
PNG
(CHEMBL1933149 | US9150577, 33)
Show SMILES O=C(Nc1cnn(CC2CCCCC2)c1)c1ccc2cc3C(=O)NCCCn3c2c1
Show InChI InChI=1S/C23H27N5O2/c29-22(26-19-13-25-27(15-19)14-16-5-2-1-3-6-16)18-8-7-17-11-21-23(30)24-9-4-10-28(21)20(17)12-18/h7-8,11-13,15-16H,1-6,9-10,14H2,(H,24,30)(H,26,29)
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n/an/a 7n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2

Bioorg Med Chem Lett 22: 738-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.029
BindingDB Entry DOI: 10.7270/Q2348KTR
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50319983
PNG
(3-(pyridin-4-yl)-N-(2-(trifluoromethoxy)benzyl)pyr...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(C1)c1ccncc1
Show InChI InChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-1-3-14(16)11-23-17(25)24-10-7-15(12-24)13-5-8-22-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,23,25)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase

Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508215
PNG
(CHEMBL4475801)
Show SMILES CS(=O)(=O)c1cccc(CNC(=O)c2cncc3n(ncc23)-c2ccc(F)cc2)c1
Show InChI InChI=1S/C21H17FN4O3S/c1-30(28,29)17-4-2-3-14(9-17)10-24-21(27)19-11-23-13-20-18(19)12-25-26(20)16-7-5-15(22)6-8-16/h2-9,11-13H,10H2,1H3,(H,24,27)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50360292
PNG
(CHEMBL1933279 | US9150577, 64)
Show SMILES Cn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2ccccc12
Show InChI InChI=1S/C21H19N5O2/c1-25-16-6-3-2-5-15(16)23-21(25)24-19(27)14-8-7-13-11-18-20(28)22-9-4-10-26(18)17(13)12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,28)(H,23,24,27)
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n/an/a 9n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2

Bioorg Med Chem Lett 22: 738-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.029
BindingDB Entry DOI: 10.7270/Q2348KTR
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50319982
PNG
(CHEMBL1085746 | N-(2,4-dichlorobenzyl)-4-(pyridin-...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccncc2)c(Cl)c1
Show InChI InChI=1S/C18H19Cl2N3O2/c19-14-2-1-13(17(20)11-14)12-22-18(24)23-9-5-16(6-10-23)25-15-3-7-21-8-4-15/h1-4,7-8,11,16H,5-6,9-10,12H2,(H,22,24)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase

Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50360292
PNG
(CHEMBL1933279 | US9150577, 64)
Show SMILES Cn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2ccccc12
Show InChI InChI=1S/C21H19N5O2/c1-25-16-6-3-2-5-15(16)23-21(25)24-19(27)14-8-7-13-11-18-20(28)22-9-4-10-26(18)17(13)12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,28)(H,23,24,27)
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n/an/a 9n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RSK2 phosphorylation by luminescence assay

Bioorg Med Chem Lett 22: 733-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.030
BindingDB Entry DOI: 10.7270/Q2XW4K7N
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50508186
PNG
(CHEMBL4441094)
Show SMILES CS(=O)(=O)c1cc(CNC(=O)c2cncc3n(ncc23)-c2ccc(F)cc2)ccn1
Show InChI InChI=1S/C20H16FN5O3S/c1-30(28,29)19-8-13(6-7-23-19)9-24-20(27)17-10-22-12-18-16(17)11-25-26(18)15-4-2-14(21)3-5-15/h2-8,10-12H,9H2,1H3,(H,24,27)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MIP1alpha-stimulated CCR1 internalization in human whole blood preincubated for 30 mins followed by MIP1alpha-stimulation and measured ...

Bioorg Med Chem Lett 29: 441-448 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.024
BindingDB Entry DOI: 10.7270/Q2P55RT9
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM50360290
PNG
(CHEMBL1933277)
Show SMILES O=C(Nc1cnn(Cc2ccccn2)c1)c1ccc2cc3C(=O)NCCCn3c2c1
Show InChI InChI=1S/C22H20N6O2/c29-21(26-18-12-25-27(14-18)13-17-4-1-2-7-23-17)16-6-5-15-10-20-22(30)24-8-3-9-28(20)19(15)11-16/h1-2,4-7,10-12,14H,3,8-9,13H2,(H,24,30)(H,26,29)
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n/an/a 10n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2

Bioorg Med Chem Lett 22: 738-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.029
BindingDB Entry DOI: 10.7270/Q2348KTR
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))		BDBM50396471
PNG
(CHEMBL2170608)
Show SMILES COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins

J Med Chem 55: 7114-40 (2012)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50518200
PNG
(CHEMBL4436061)
Show SMILES CCC[C@H](NC(=O)c1cnn(c1C)-c1ccc(Cl)cc1)c1cccc(c1F)C(F)(F)F |r|
Show InChI InChI=1S/C22H20ClF4N3O/c1-3-5-19(16-6-4-7-18(20(16)24)22(25,26)27)29-21(31)17-12-28-30(13(17)2)15-10-8-14(23)9-11-15/h4,6-12,19H,3,5H2,1-2H3,(H,29,31)/t19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...

Bioorg Med Chem Lett 29: 435-440 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.015
BindingDB Entry DOI: 10.7270/Q2D79FSV
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))		BDBM50396470
PNG
(CHEMBL2170609)
Show SMILES CCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C17H21F3N4O2/c1-2-14(25)24-7-5-10(6-8-24)12-4-3-11(15(26)23-16(21)22)9-13(12)17(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H4,21,22,23,26)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins

J Med Chem 55: 7114-40 (2012)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50305598
PNG
(1-4-(1H-pyrrol-1-yl)-N-[4-(trifluoromethoxy)phenyl...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)n2cccc2)cc1
Show InChI InChI=1S/C17H18F3N3O2/c18-17(19,20)25-15-5-3-13(4-6-15)21-16(24)23-11-7-14(8-12-23)22-9-1-2-10-22/h1-6,9-10,14H,7-8,11-12H2,(H,21,24)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase

Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
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