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PubMed code 15081001

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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
Renin


(Rattus norvegicus)		BDBM50144378
PNG
(5-Chloro-1H-indole-2-carboxylic acid ((1S,2S,4S)-6...)
Show SMILES CNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)CC(Cl)=C
Show InChI InChI=1S/C25H33Cl2N3O3/c1-15(26)10-18(24(32)28-2)14-23(31)21(11-16-6-4-3-5-7-16)30-25(33)22-13-17-12-19(27)8-9-20(17)29-22/h8-9,12-13,16,18,21,23,29,31H,1,3-7,10-11,14H2,2H3,(H,28,32)(H,30,33)/t18-,21+,23+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against renin was determined

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50144376
PNG
(CHEMBL69411 | Quinoline-3-carboxylic acid ((1S,2S,...)
Show SMILES CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H33N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h4-12,15,17-18,21,24-25,31H,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24+,25+/m1/s1
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n/an/a 650n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CCL3 binding to C-C chemokine receptor type 1

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50144371
PNG
(CHEMBL68937 | Quinoline-3-carboxylic acid ((1S,2S,...)
Show SMILES CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H39N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h7-8,11-12,15,17-19,21,24-25,31H,4-6,9-10,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24+,25+/m1/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CCL3 binding to C-C chemokine receptor type 1

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50144373
PNG
(CHEMBL67809 | Quinoline-3-carboxylic acid ((1S,2S,...)
Show SMILES CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1)C(N)=O
Show InChI InChI=1S/C26H37N3O3/c1-17(2)12-20(25(27)31)15-24(30)23(13-18-8-4-3-5-9-18)29-26(32)21-14-19-10-6-7-11-22(19)28-16-21/h6-7,10-11,14,16-18,20,23-24,30H,3-5,8-9,12-13,15H2,1-2H3,(H2,27,31)(H,29,32)/t20-,23+,24+/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CCL3 binding to C-C chemokine receptor type 1

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)		BDBM50144371
PNG
(CHEMBL68937 | Quinoline-3-carboxylic acid ((1S,2S,...)
Show SMILES CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H39N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h7-8,11-12,15,17-19,21,24-25,31H,4-6,9-10,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24+,25+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against renin was determined

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50144383
PNG
(CHEMBL308690 | Quinoline-3-carboxylic acid ((1S,2S...)
Show SMILES CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC(C)C)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C24H35N3O3/c1-15(2)10-18(23(29)25-5)13-22(28)21(11-16(3)4)27-24(30)19-12-17-8-6-7-9-20(17)26-14-19/h6-9,12,14-16,18,21-22,28H,10-11,13H2,1-5H3,(H,25,29)(H,27,30)/t18-,21+,22+/m1/s1
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n/an/a 1.18E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CCL3 binding to C-C chemokine receptor type 1

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50144379
PNG
(CHEMBL69822 | Quinoline-3-carboxylic acid ((1R,2R,...)
Show SMILES CNC(=O)[C@@H](CC(C)C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H39N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h7-8,11-12,15,17-19,21,24-25,31H,4-6,9-10,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24+,25+/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CCL3 binding to C-C chemokine receptor type 1

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50144384
PNG
(CHEMBL308243 | Quinoline-3-carboxylic acid ((1S,2S...)
Show SMILES CNC(=O)[C@@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H39N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h7-8,11-12,15,17-19,21,24-25,31H,4-6,9-10,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24-,25-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CCL3 binding to C-C chemokine receptor type 1

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50144378
PNG
(5-Chloro-1H-indole-2-carboxylic acid ((1S,2S,4S)-6...)
Show SMILES CNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)CC(Cl)=C
Show InChI InChI=1S/C25H33Cl2N3O3/c1-15(26)10-18(24(32)28-2)14-23(31)21(11-16-6-4-3-5-7-16)30-25(33)22-13-17-12-19(27)8-9-20(17)29-22/h8-9,12-13,16,18,21,23,29,31H,1,3-7,10-11,14H2,2H3,(H,28,32)(H,30,33)/t18-,21+,23+/m1/s1
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n/an/a>3.20E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CCL3 binding to C-C chemokine receptor type 1

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50219834
PNG
(CHEMBL303623)
Show SMILES CNC(=O)[C@H](CC(C)C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H39N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h7-8,11-12,15,17-19,21,24-25,31H,4-6,9-10,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24-,25-/m1/s1
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n/an/a<5.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50219341
PNG
(CHEMBL70208)
Show SMILES CNC(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C23H31N3O3/c1-24-22(28)12-11-21(27)20(13-16-7-3-2-4-8-16)26-23(29)18-14-17-9-5-6-10-19(17)25-15-18/h5-6,9-10,14-16,20-21,27H,2-4,7-8,11-13H2,1H3,(H,24,28)(H,26,29)/t20-,21-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50219441
PNG
(CHEMBL69900)
Show SMILES CC[C@H](C)[C@H](NC(=O)c1cnc2ccccc2c1)[C@@H](O)C[C@@H](CC(C)C)C(=O)NC
Show InChI InChI=1S/C24H35N3O3/c1-6-16(4)22(21(28)13-18(11-15(2)3)23(29)25-5)27-24(30)19-12-17-9-7-8-10-20(17)26-14-19/h7-10,12,14-16,18,21-22,28H,6,11,13H2,1-5H3,(H,25,29)(H,27,30)/t16-,18+,21-,22-/m0/s1
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n/an/a<5.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50219440
PNG
(CHEMBL68602)
Show SMILES CNC(=O)[C@@H](CC(C)C)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H39N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h7-8,11-12,15,17-19,21,24-25,31H,4-6,9-10,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24-,25+/m0/s1
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n/an/a<5.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50219952
PNG
(CHEMBL430598)
Show SMILES CNC(=O)[C@@H](CC(C)C)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H39N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h7-8,11-12,15,17-19,21,24-25,31H,4-6,9-10,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24+,25-/m0/s1
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n/an/a<5.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50219951
PNG
(CHEMBL71965)
Show SMILES CN(C)C(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1)CC(C)=C
Show InChI InChI=1S/C28H39N3O3/c1-19(2)14-22(28(34)31(3)4)17-26(32)25(15-20-10-6-5-7-11-20)30-27(33)23-16-21-12-8-9-13-24(21)29-18-23/h8-9,12-13,16,18,20,22,25-26,32H,1,5-7,10-11,14-15,17H2,2-4H3,(H,30,33)/t22-,25+,26+/m1/s1
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n/an/a<5.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50219833
PNG
(CHEMBL305065)
Show SMILES CNC(=O)[C@H](CC(C)C)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H39N3O3/c1-18(2)13-21(26(32)28-3)16-25(31)24(14-19-9-5-4-6-10-19)30-27(33)22-15-20-11-7-8-12-23(20)29-17-22/h7-8,11-12,15,17-19,21,24-25,31H,4-6,9-10,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t21-,24+,25-/m1/s1
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n/an/a<5.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50219832
PNG
(CHEMBL69619)
Show SMILES CNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NS(=O)(=O)c1cnc2ccccc2c1)CC(C)=C
Show InChI InChI=1S/C26H37N3O4S/c1-18(2)13-21(26(31)27-3)16-25(30)24(14-19-9-5-4-6-10-19)29-34(32,33)22-15-20-11-7-8-12-23(20)28-17-22/h7-8,11-12,15,17,19,21,24-25,29-30H,1,4-6,9-10,13-14,16H2,2-3H3,(H,27,31)/t21-,24+,25+/m1/s1
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n/an/a<5.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM

Bioorg Med Chem Lett 14: 2163-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.020
BindingDB Entry DOI: 10.7270/Q2CV4H5M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%