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Articleid 50030091

Compile data set for download or QSAR
Found 9 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
Substance-P receptor


(Homo sapiens (Human))		BDBM50287397
PNG
(CGP-49823 | CHEMBL290364 | {(2R,4S)-2-Benzyl-4-[(q...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccccc1)NCc1ccnc2ccccc12
Show InChI InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3/t27-,28+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity of the compound against neurokinin NK1 receptor

Bioorg Med Chem Lett 7: 351-354 (1997)


Article DOI: 10.1016/S0960-894X(96)00624-5
BindingDB Entry DOI: 10.7270/Q2JS9QFF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50291015
PNG
(CHEMBL116535 | Quinoline-4-carboxylic acid [(R)-2-...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccccc1)NC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C31H31N3O2/c1-21-16-22(2)18-24(17-21)31(36)34-15-13-25(20-26(34)19-23-8-4-3-5-9-23)33-30(35)28-12-14-32-29-11-7-6-10-27(28)29/h3-12,14,16-18,25-26H,13,15,19-20H2,1-2H3,(H,33,35)/t25-,26+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity of the compound against neurokinin NK1 receptor

Bioorg Med Chem Lett 7: 351-354 (1997)


Article DOI: 10.1016/S0960-894X(96)00624-5
BindingDB Entry DOI: 10.7270/Q2JS9QFF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50287417
PNG
(CHEMBL297883 | {(2S,4R)-2-Benzyl-4-[(quinolin-4-yl...)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@H](C[C@@H]1Cc1ccccc1)NCc1ccnc2ccccc12
Show InChI InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3/t27-,28+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity of the compound against neurokinin NK1 receptor

Bioorg Med Chem Lett 7: 351-354 (1997)


Article DOI: 10.1016/S0960-894X(96)00624-5
BindingDB Entry DOI: 10.7270/Q2JS9QFF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50291018
PNG
(CHEMBL262301 | Quinoline-4-carboxylic acid {(1R,3S...)
Show SMILES Cc1cc(C)cc(c1)C(\F)=C1/CC[C@H](C[C@@H]1Cc1ccccc1)NC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C32H31FN2O/c1-21-16-22(2)18-25(17-21)31(33)27-13-12-26(20-24(27)19-23-8-4-3-5-9-23)35-32(36)29-14-15-34-30-11-7-6-10-28(29)30/h3-11,14-18,24,26H,12-13,19-20H2,1-2H3,(H,35,36)/b31-27-/t24-,26+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity of the compound against neurokinin NK1 receptor

Bioorg Med Chem Lett 7: 351-354 (1997)


Article DOI: 10.1016/S0960-894X(96)00624-5
BindingDB Entry DOI: 10.7270/Q2JS9QFF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50291016
PNG
(CHEMBL120126 | Quinoline-4-carboxylic acid {(1S,3R...)
Show SMILES Cc1cc(C)cc(c1)C(\F)=C1\CC[C@@H](C[C@H]1Cc1ccccc1)NC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C32H31FN2O/c1-21-16-22(2)18-25(17-21)31(33)27-13-12-26(20-24(27)19-23-8-4-3-5-9-23)35-32(36)29-14-15-34-30-11-7-6-10-28(29)30/h3-11,14-18,24,26H,12-13,19-20H2,1-2H3,(H,35,36)/b31-27+/t24-,26+/m1/s1
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n/an/a 380n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity of the compound against neurokinin NK1 receptor

Bioorg Med Chem Lett 7: 351-354 (1997)


Article DOI: 10.1016/S0960-894X(96)00624-5
BindingDB Entry DOI: 10.7270/Q2JS9QFF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50291017
PNG
(CHEMBL436364 | Quinoline-4-carboxylic acid {(1S,3R...)
Show SMILES Cc1cc(C)cc(c1)C(\F)=C1/CC[C@@H](C[C@H]1Cc1ccccc1)NC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C32H31FN2O/c1-21-16-22(2)18-25(17-21)31(33)27-13-12-26(20-24(27)19-23-8-4-3-5-9-23)35-32(36)29-14-15-34-30-11-7-6-10-28(29)30/h3-11,14-18,24,26H,12-13,19-20H2,1-2H3,(H,35,36)/b31-27-/t24-,26+/m1/s1
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n/an/a 620n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity of the compound against neurokinin NK1 receptor

Bioorg Med Chem Lett 7: 351-354 (1997)


Article DOI: 10.1016/S0960-894X(96)00624-5
BindingDB Entry DOI: 10.7270/Q2JS9QFF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50291016
PNG
(CHEMBL120126 | Quinoline-4-carboxylic acid {(1S,3R...)
Show SMILES Cc1cc(C)cc(c1)C(\F)=C1\CC[C@@H](C[C@H]1Cc1ccccc1)NC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C32H31FN2O/c1-21-16-22(2)18-25(17-21)31(33)27-13-12-26(20-24(27)19-23-8-4-3-5-9-23)35-32(36)29-14-15-34-30-11-7-6-10-28(29)30/h3-11,14-18,24,26H,12-13,19-20H2,1-2H3,(H,35,36)/b31-27+/t24-,26+/m1/s1
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n/an/a 710n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity of the compound against neurokinin NK1 receptor

Bioorg Med Chem Lett 7: 351-354 (1997)


Article DOI: 10.1016/S0960-894X(96)00624-5
BindingDB Entry DOI: 10.7270/Q2JS9QFF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50291019
PNG
(CHEMBL331613 | Quinoline-4-carboxylic acid {(1R,3S...)
Show SMILES Cc1cc(C)cc(c1)C(\F)=C1\CC[C@H](C[C@@H]1Cc1ccccc1)NC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C32H31FN2O/c1-21-16-22(2)18-25(17-21)31(33)27-13-12-26(20-24(27)19-23-8-4-3-5-9-23)35-32(36)29-14-15-34-30-11-7-6-10-28(29)30/h3-11,14-18,24,26H,12-13,19-20H2,1-2H3,(H,35,36)/b31-27+/t24-,26+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity of the compound against neurokinin NK1 receptor

Bioorg Med Chem Lett 7: 351-354 (1997)


Article DOI: 10.1016/S0960-894X(96)00624-5
BindingDB Entry DOI: 10.7270/Q2JS9QFF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50291017
PNG
(CHEMBL436364 | Quinoline-4-carboxylic acid {(1S,3R...)
Show SMILES Cc1cc(C)cc(c1)C(\F)=C1/CC[C@@H](C[C@H]1Cc1ccccc1)NC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C32H31FN2O/c1-21-16-22(2)18-25(17-21)31(33)27-13-12-26(20-24(27)19-23-8-4-3-5-9-23)35-32(36)29-14-15-34-30-11-7-6-10-28(29)30/h3-11,14-18,24,26H,12-13,19-20H2,1-2H3,(H,35,36)/b31-27-/t24-,26+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity of the compound against neurokinin NK1 receptor

Bioorg Med Chem Lett 7: 351-354 (1997)


Article DOI: 10.1016/S0960-894X(96)00624-5
BindingDB Entry DOI: 10.7270/Q2JS9QFF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%