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Compile Data Set for Download or QSAR

Found 390 hits with Last Name = 'sudo' 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
Chitin synthase


(Candida albicans)
BDBM50089536
PNG
(5-[(6,6-Dimethyl-hepta-2,4-diynyl)-methyl-amino]-3...)
Show SMILES CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H22N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h8-10H,11-12,14H2,1-4H3,(H,20,22)
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n/an/a 0.140n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089557
PNG
(5-[Butyl-((E)-6,6-dimethyl-hept-2-en-4-ynyl)-amino...)
Show SMILES CCCCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C22H30N2O/c1-5-6-16-24(17-9-7-8-15-22(2,3)4)20-12-10-11-19-18(20)13-14-21(25)23-19/h7,9-12H,5-6,13-14,16-17H2,1-4H3,(H,23,25)/b9-7+
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n/an/a 0.350n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089551
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-propyl-amin...)
Show SMILES CCCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C21H28N2O/c1-5-15-23(16-8-6-7-14-21(2,3)4)19-11-9-10-18-17(19)12-13-20(24)22-18/h6,8-11H,5,12-13,15-16H2,1-4H3,(H,22,24)/b8-6+
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n/an/a 0.680n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089540
PNG
(CHEMBL32125 | Phosphoric acid 5-[(6,6-dimethyl-hep...)
Show SMILES CCOP(=O)(OCC)OC1Cc2c(NC1=O)cccc2N(C)CC#CC#CC(C)(C)C
Show InChI InChI=1S/C23H31N2O5P/c1-7-28-31(27,29-8-2)30-21-17-18-19(24-22(21)26)13-12-14-20(18)25(6)16-11-9-10-15-23(3,4)5/h12-14,21H,7-8,16-17H2,1-6H3,(H,24,26)
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n/an/a 0.760n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375751
PNG
(CHEMBL256629)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)c(C)c1
Show InChI InChI=1S/C23H27F3N4O2/c1-14-3-4-16(15(2)9-14)12-30-8-7-18(13-30)29-21(31)11-28-22(32)19-10-17(23(24,25)26)5-6-20(19)27/h3-6,9-10,18H,7-8,11-13,27H2,1-2H3,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375731
PNG
(CHEMBL271288)
Show SMILES CCc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1
Show InChI InChI=1S/C23H27F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h3-8,11,18H,2,9-10,12-14,27H2,1H3,(H,28,32)(H,29,31)/t18-/m1/s1
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Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089563
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-ethyl-amino...)
Show SMILES CCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C20H26N2O/c1-5-22(15-8-6-7-14-20(2,3)4)18-11-9-10-17-16(18)12-13-19(23)21-17/h6,8-11H,5,12-13,15H2,1-4H3,(H,21,23)/b8-6+
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Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089538
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-pentyl-amin...)
Show SMILES CCCCCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C23H32N2O/c1-5-6-9-17-25(18-10-7-8-16-23(2,3)4)21-13-11-12-20-19(21)14-15-22(26)24-20/h7,10-13H,5-6,9,14-15,17-18H2,1-4H3,(H,24,26)/b10-7+
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Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089559
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-isopropyl-a...)
Show SMILES CC(C)N(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C21H28N2O/c1-16(2)23(15-8-6-7-14-21(3,4)5)19-11-9-10-18-17(19)12-13-20(24)22-18/h6,8-11,16H,12-13,15H2,1-5H3,(H,22,24)/b8-6+
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Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375724
PNG
(CHEMBL271289)
Show SMILES Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Br)cc2)C1)C(F)(F)F
Show InChI InChI=1S/C21H22BrF3N4O2/c22-15-4-1-13(2-5-15)11-29-8-7-16(12-29)28-19(30)10-27-20(31)17-9-14(21(23,24)25)3-6-18(17)26/h1-6,9,16H,7-8,10-12,26H2,(H,27,31)(H,28,30)/t16-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089543
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-amin...)
Show SMILES CN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H24N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h5,7-10H,11-12,14H2,1-4H3,(H,20,22)/b7-5+
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n/an/a 2.80n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089547
PNG
(5-[(6,6-Dimethyl-hepta-2,4-diynyl)-methyl-amino]-3...)
Show SMILES CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)C(O)Cc12
Show InChI InChI=1S/C19H22N2O2/c1-19(2,3)11-6-5-7-12-21(4)16-10-8-9-15-14(16)13-17(22)18(23)20-15/h8-10,17,22H,12-13H2,1-4H3,(H,20,23)
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n/an/a 3n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375732
PNG
(CHEMBL271290)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1
Show InChI InChI=1S/C22H25F3N4O2/c1-14-2-4-15(5-3-14)12-29-9-8-17(13-29)28-20(30)11-27-21(31)18-10-16(22(23,24)25)6-7-19(18)26/h2-7,10,17H,8-9,11-13,26H2,1H3,(H,27,31)(H,28,30)/t17-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375751
PNG
(CHEMBL256629)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)c(C)c1
Show InChI InChI=1S/C23H27F3N4O2/c1-14-3-4-16(15(2)9-14)12-30-8-7-18(13-30)29-21(31)11-28-22(32)19-10-17(23(24,25)26)5-6-20(19)27/h3-6,9-10,18H,7-8,11-13,27H2,1-2H3,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375733
PNG
(CHEMBL404259)
Show SMILES Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1)C(F)(F)F
Show InChI InChI=1S/C21H22ClF3N4O2/c22-15-4-1-13(2-5-15)11-29-8-7-16(12-29)28-19(30)10-27-20(31)17-9-14(21(23,24)25)3-6-18(17)26/h1-6,9,16H,7-8,10-12,26H2,(H,27,31)(H,28,30)/t16-/m1/s1
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Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375730
PNG
(CHEMBL257066)
Show SMILES Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(C=C)cc2)C1)C(F)(F)F
Show InChI InChI=1S/C23H25F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h2-8,11,18H,1,9-10,12-14,27H2,(H,28,32)(H,29,31)/t18-/m1/s1
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Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375728
PNG
(CHEMBL257062)
Show SMILES Nc1cc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)ccc1Cl
Show InChI InChI=1S/C21H23ClF3N5O2/c22-16-3-1-12(7-18(16)27)10-30-6-5-14(11-30)29-19(31)9-28-20(32)15-8-13(21(23,24)25)2-4-17(15)26/h1-4,7-8,14H,5-6,9-11,26-27H2,(H,28,32)(H,29,31)/t14-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220586
PNG
(1-[2-hydroxy-2-(6-hydroxy-biphenyl-3-yl)-1-methyl-...)
Show SMILES OC(CN1CCC(O)(CC1)c1cccc(F)c1)c1ccc2NC(=O)CCc2c1 |w:1.0|
Show InChI InChI=1S/C22H25FN2O3/c23-18-3-1-2-17(13-18)22(28)8-10-25(11-9-22)14-20(26)16-4-6-19-15(12-16)5-7-21(27)24-19/h1-4,6,12-13,20,26,28H,5,7-11,14H2,(H,24,27)
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n/an/a 4.5n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375729
PNG
(CHEMBL257064)
Show SMILES Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(O)cc2)C1)C(F)(F)F
Show InChI InChI=1S/C21H23F3N4O3/c22-21(23,24)14-3-6-18(25)17(9-14)20(31)26-10-19(30)27-15-7-8-28(12-15)11-13-1-4-16(29)5-2-13/h1-6,9,15,29H,7-8,10-12,25H2,(H,26,31)(H,27,30)/t15-/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375731
PNG
(CHEMBL271288)
Show SMILES CCc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1
Show InChI InChI=1S/C23H27F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h3-8,11,18H,2,9-10,12-14,27H2,1H3,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced calcium flux


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375722
PNG
(CHEMBL270435)
Show SMILES COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1N
Show InChI InChI=1S/C22H26F3N5O3/c1-33-19-5-2-13(8-18(19)27)11-30-7-6-15(12-30)29-20(31)10-28-21(32)16-9-14(22(23,24)25)3-4-17(16)26/h2-5,8-9,15H,6-7,10-12,26-27H2,1H3,(H,28,32)(H,29,31)/t15-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375744
PNG
(CHEMBL402723)
Show SMILES Oc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C21H22F3N3O3/c22-21(23,24)16-3-1-2-15(10-16)20(30)25-11-19(29)26-17-8-9-27(13-17)12-14-4-6-18(28)7-5-14/h1-7,10,17,28H,8-9,11-13H2,(H,25,30)(H,26,29)/t17-/m1/s1
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Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220573
PNG
(1-(1-(3-chloro-4-hydroxyphenyl)-1-hydroxypropan-2-...)
Show SMILES CC(C(O)c1ccc(O)c(Cl)c1)N1CCC(O)(CC1)c1ccc(F)cc1 |w:1.0,2.2|
Show InChI InChI=1S/C20H23ClFNO3/c1-13(19(25)14-2-7-18(24)17(21)12-14)23-10-8-20(26,9-11-23)15-3-5-16(22)6-4-15/h2-7,12-13,19,24-26H,8-11H2,1H3
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n/an/a 5.60n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375727
PNG
(CHEMBL271725)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1N
Show InChI InChI=1S/C22H26F3N5O2/c1-13-2-3-14(8-19(13)27)11-30-7-6-16(12-30)29-20(31)10-28-21(32)17-9-15(22(23,24)25)4-5-18(17)26/h2-5,8-9,16H,6-7,10-12,26-27H2,1H3,(H,28,32)(H,29,31)/t16-/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375745
PNG
(CHEMBL403281)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(C=C)cc2)C1
Show InChI InChI=1S/C23H24F3N3O2/c1-2-16-6-8-17(9-7-16)14-29-11-10-20(15-29)28-21(30)13-27-22(31)18-4-3-5-19(12-18)23(24,25)26/h2-9,12,20H,1,10-11,13-15H2,(H,27,31)(H,28,30)/t20-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220589
PNG
(6-(1-hydroxy-2-(4-hydroxy-4-(3-(phenoxymethyl)phen...)
Show SMILES CC(C(O)c1ccc2NC(=O)CCc2c1)N1CCC(O)(CC1)c1cccc(COc2ccccc2)c1 |w:2.2,1.0|
Show InChI InChI=1S/C30H34N2O4/c1-21(29(34)24-10-12-27-23(19-24)11-13-28(33)31-27)32-16-14-30(35,15-17-32)25-7-5-6-22(18-25)20-36-26-8-3-2-4-9-26/h2-10,12,18-19,21,29,34-35H,11,13-17,20H2,1H3,(H,31,33)
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n/an/a 6.30n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220583
PNG
(6-(2-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-...)
Show SMILES CC(C(O)c1ccc2NC(=O)CCc2c1)N1CCC(O)(CC1)c1ccc(Cl)cc1 |w:2.2,1.0|
Show InChI InChI=1S/C23H27ClN2O3/c1-15(22(28)17-2-8-20-16(14-17)3-9-21(27)25-20)26-12-10-23(29,11-13-26)18-4-6-19(24)7-5-18/h2,4-8,14-15,22,28-29H,3,9-13H2,1H3,(H,25,27)
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220586
PNG
(1-[2-hydroxy-2-(6-hydroxy-biphenyl-3-yl)-1-methyl-...)
Show SMILES OC(CN1CCC(O)(CC1)c1cccc(F)c1)c1ccc2NC(=O)CCc2c1 |w:1.0|
Show InChI InChI=1S/C22H25FN2O3/c23-18-3-1-2-17(13-18)22(28)8-10-25(11-9-22)14-20(26)16-4-6-19-15(12-16)5-7-21(27)24-19/h1-4,6,12-13,20,26,28H,5,7-11,14H2,(H,24,27)
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n/an/a 6.80n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089537
PNG
(5-{[4-(3,3-Dimethyl-but-1-ynyl)-benzyl]-methyl-ami...)
Show SMILES CN(Cc1ccc(cc1)C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C23H26N2O/c1-23(2,3)15-14-17-8-10-18(11-9-17)16-25(4)21-7-5-6-20-19(21)12-13-22(26)24-20/h5-11H,12-13,16H2,1-4H3,(H,24,26)
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n/an/a 7.20n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375751
PNG
(CHEMBL256629)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)c(C)c1
Show InChI InChI=1S/C23H27F3N4O2/c1-14-3-4-16(15(2)9-14)12-30-8-7-18(13-30)29-21(31)11-28-22(32)19-10-17(23(24,25)26)5-6-20(19)27/h3-6,9-10,18H,7-8,11-13,27H2,1-2H3,(H,28,32)(H,29,31)/t18-/m1/s1
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Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced calcium flux


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089560
PNG
(5-(Hepta-2,4-diynyl-methyl-amino)-3,4-dihydro-1H-q...)
Show SMILES CCC#CC#CCN(C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C17H18N2O/c1-3-4-5-6-7-13-19(2)16-10-8-9-15-14(16)11-12-17(20)18-15/h8-10H,3,11-13H2,1-2H3,(H,18,20)
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n/an/a 7.90n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220588
PNG
(6-(1-hydroxy-2-(4-hydroxy-4-(3-methoxyphenyl)piper...)
Show SMILES COc1cccc(c1)C1(O)CCN(CC1)C(C)C(O)c1ccc2NC(=O)CCc2c1 |w:17.19,15.17|
Show InChI InChI=1S/C24H30N2O4/c1-16(23(28)18-6-8-21-17(14-18)7-9-22(27)25-21)26-12-10-24(29,11-13-26)19-4-3-5-20(15-19)30-2/h3-6,8,14-16,23,28-29H,7,9-13H2,1-2H3,(H,25,27)
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n/an/a 8.30n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220581
PNG
(7-(2-(4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl)-...)
Show SMILES CC(C(O)c1ccc2NC(=O)COc2c1)N1CCC(O)(CC1)c1ccc(F)cc1 |w:2.2,1.0|
Show InChI InChI=1S/C22H25FN2O4/c1-14(21(27)15-2-7-18-19(12-15)29-13-20(26)24-18)25-10-8-22(28,9-11-25)16-3-5-17(23)6-4-16/h2-7,12,14,21,27-28H,8-11,13H2,1H3,(H,24,26)
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n/an/a 8.70n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375722
PNG
(CHEMBL270435)
Show SMILES COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1N
Show InChI InChI=1S/C22H26F3N5O3/c1-33-19-5-2-13(8-18(19)27)11-30-7-6-15(12-30)29-20(31)10-28-21(32)16-9-14(22(23,24)25)3-4-17(16)26/h2-5,8-9,15H,6-7,10-12,26-27H2,1H3,(H,28,32)(H,29,31)/t15-/m1/s1
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Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089550
PNG
(5-[(6,6-Dimethyl-hept-4-ynyl)-methyl-amino]-3,4-di...)
Show SMILES CN(CCCC#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H26N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h8-10H,5,7,11-12,14H2,1-4H3,(H,20,22)
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n/an/a 9n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220574
PNG
(6-(1-hydroxy-2-(4-hydroxy-4-p-tolylpiperidin-1-yl)...)
Show SMILES CC(C(O)c1ccc2NC(=O)CCc2c1)N1CCC(O)(CC1)c1ccc(C)cc1 |w:2.2,1.0|
Show InChI InChI=1S/C24H30N2O3/c1-16-3-7-20(8-4-16)24(29)11-13-26(14-12-24)17(2)23(28)19-5-9-21-18(15-19)6-10-22(27)25-21/h3-5,7-9,15,17,23,28-29H,6,10-14H2,1-2H3,(H,25,27)
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n/an/a 9.10n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220584
PNG
(6-(2-(4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl)-...)
Show SMILES CC(C(O)c1ccc2NC(=O)NCc2c1)N1CCC(O)(CC1)c1ccc(F)cc1 |w:2.2,1.0|
Show InChI InChI=1S/C22H26FN3O3/c1-14(20(27)15-2-7-19-16(12-15)13-24-21(28)25-19)26-10-8-22(29,9-11-26)17-3-5-18(23)6-4-17/h2-7,12,14,20,27,29H,8-11,13H2,1H3,(H2,24,25,28)
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375755
PNG
(CHEMBL404269)
Show SMILES COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1O
Show InChI InChI=1S/C22H25F3N4O4/c1-33-19-5-2-13(8-18(19)30)11-29-7-6-15(12-29)28-20(31)10-27-21(32)16-9-14(22(23,24)25)3-4-17(16)26/h2-5,8-9,15,30H,6-7,10-12,26H2,1H3,(H,27,32)(H,28,31)/t15-/m1/s1
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n/an/a 9.20n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375747
PNG
(CHEMBL405633)
Show SMILES CCc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H26F3N3O2/c1-2-16-6-8-17(9-7-16)14-29-11-10-20(15-29)28-21(30)13-27-22(31)18-4-3-5-19(12-18)23(24,25)26/h3-9,12,20H,2,10-11,13-15H2,1H3,(H,27,31)(H,28,30)/t20-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Serine palmitoyltransferase 2


(Homo sapiens (Human))
BDBM50325998
PNG
((S)-2-((S,E)-1-((S)-1-carboxy-2-(4-(3-methylbut-2-...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#6]=[#6]\[#6@H](-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc1)-[#6](-[#8])=O)[C@@]([#8])([#6]-[#6](-[#8])=O)[#6](-[#8])=O |r|
Show InChI InChI=1S/C36H53NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t30-,31+,36+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPT2 activity in LCB2 transfected human HEK293 cells


Nat Chem Biol 1: 333-7 (2006)


Article DOI: 10.1038/nchembio742
BindingDB Entry DOI: 10.7270/Q2MW2HC2
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220577
PNG
(6-(2-(4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl)-...)
Show SMILES CC(C(O)c1ccc2NC(=O)CCc2c1)N1CCC(O)(CC1)c1cccc(F)c1 |w:2.2,1.0|
Show InChI InChI=1S/C23H27FN2O3/c1-15(22(28)17-5-7-20-16(13-17)6-8-21(27)25-20)26-11-9-23(29,10-12-26)18-3-2-4-19(24)14-18/h2-5,7,13-15,22,28-29H,6,8-12H2,1H3,(H,25,27)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
Serine palmitoyltransferase 1


(Homo sapiens (Human))
BDBM50325998
PNG
((S)-2-((S,E)-1-((S)-1-carboxy-2-(4-(3-methylbut-2-...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#6]=[#6]\[#6@H](-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc1)-[#6](-[#8])=O)[C@@]([#8])([#6]-[#6](-[#8])=O)[#6](-[#8])=O |r|
Show InChI InChI=1S/C36H53NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t30-,31+,36+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPT1 activity in LCB1 transfected human HEK293 cells


Nat Chem Biol 1: 333-7 (2006)


Article DOI: 10.1038/nchembio742
BindingDB Entry DOI: 10.7270/Q2MW2HC2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375731
PNG
(CHEMBL271288)
Show SMILES CCc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1
Show InChI InChI=1S/C23H27F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h3-8,11,18H,2,9-10,12-14,27H2,1H3,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50220576
PNG
(6-(2-(4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl)-...)
Show SMILES CC(C(O)c1ccc2NC(=O)CCc2c1)N1CCC(O)(CC1)c1ccc(F)cc1 |w:2.2,1.0|
Show InChI InChI=1S/C23H27FN2O3/c1-15(22(28)17-2-8-20-16(14-17)3-9-21(27)25-20)26-12-10-23(29,11-13-26)18-4-6-19(24)7-5-18/h2,4-8,14-15,22,28-29H,3,9-13H2,1H3,(H,25,27)
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n/an/a 11n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane


Bioorg Med Chem Lett 17: 5558-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.014
BindingDB Entry DOI: 10.7270/Q2R21138
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375723
PNG
(CHEMBL257063)
Show SMILES COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1
Show InChI InChI=1S/C22H25F3N4O3/c1-32-17-5-2-14(3-6-17)12-29-9-8-16(13-29)28-20(30)11-27-21(31)18-10-15(22(23,24)25)4-7-19(18)26/h2-7,10,16H,8-9,11-13,26H2,1H3,(H,27,31)(H,28,30)/t16-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375728
PNG
(CHEMBL257062)
Show SMILES Nc1cc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)ccc1Cl
Show InChI InChI=1S/C21H23ClF3N5O2/c22-16-3-1-12(7-18(16)27)10-30-6-5-14(11-30)29-19(31)9-28-20(32)15-8-13(21(23,24)25)2-4-17(15)26/h1-4,7-8,14H,5-6,9-11,26-27H2,(H,28,32)(H,29,31)/t14-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375727
PNG
(CHEMBL271725)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1N
Show InChI InChI=1S/C22H26F3N5O2/c1-13-2-3-14(8-19(13)27)11-30-7-6-16(12-30)29-20(31)10-28-21(32)17-9-15(22(23,24)25)4-5-18(17)26/h2-5,8-9,16H,6-7,10-12,26-27H2,1H3,(H,28,32)(H,29,31)/t16-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089562
PNG
(3-Amino-5-[(6,6-dimethyl-hepta-2,4-diynyl)-methyl-...)
Show SMILES CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)C(N)Cc12
Show InChI InChI=1S/C19H23N3O/c1-19(2,3)11-6-5-7-12-22(4)17-10-8-9-16-14(17)13-15(20)18(23)21-16/h8-10,15H,12-13,20H2,1-4H3,(H,21,23)
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n/an/a 12n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375734
PNG
(CHEMBL257065)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C22H24F3N3O2/c1-15-5-7-16(8-6-15)13-28-10-9-19(14-28)27-20(29)12-26-21(30)17-3-2-4-18(11-17)22(23,24)25/h2-8,11,19H,9-10,12-14H2,1H3,(H,26,30)(H,27,29)/t19-/m1/s1
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n/an/a 12.4n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089561
PNG
(5-[((Z)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-amin...)
Show SMILES CN(C\C=C/C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H24N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h5,7-10H,11-12,14H2,1-4H3,(H,20,22)/b7-5-
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n/an/a 13n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)


BindingDB Entry DOI: 10.7270/Q2R210MK
More data for this
Ligand-Target Pair
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