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Compile Data Set for Download or QSAR

Found 10 hits of kd for UniProtKB: P30547   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Substance-P receptor


(GUINEA PIG)		BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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n/an/an/a 0.320n/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards NK1 receptor in the striatal membranes of guinea pig

J Med Chem 36: 3197-201 (1993)


BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Substance-P receptor


(GUINEA PIG)		BDBM50403168
PNG
(CHEMBL367312)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc(s1)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C53H59N9O5S/c1-32(2)24-44(51(66)59-43(48(54)63)26-34-16-7-4-8-17-34)61-52(67)45(27-35-29-56-40-20-11-9-18-37(35)40)60-49(64)39(25-33-14-5-3-6-15-33)47-31-58-53(68-47)46(62-50(65)42-22-13-23-55-42)28-36-30-57-41-21-12-10-19-38(36)41/h3-12,14-21,29-32,39,42-46,55-57H,13,22-28H2,1-2H3,(H2,54,63)(H,59,66)(H,60,64)(H,61,67)(H,62,65)/t39-,42+,43+,44+,45-,46-/m1/s1
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n/an/an/a 39.8n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle str...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50406736
PNG
(CHEMBL406142)
Show SMILES CC(C)C[C@@H]1N2C=CC(NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCC(N)=O)NC(=O)[C@@H](CCSCCSCC[C@H]3NC(=O)[C@H](CC(C)C)N4C=CC(NC(=O)[C@H](Cc5ccccc5)N(C)C(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(CCC(N)=O)NC3=O)C4=O)NC1=O)C2=O |c:6,69|
Show InChI InChI=1S/C82H102N16O14S2/c1-47(2)39-67-77(107)89-59(73(103)87-57(25-27-69(83)99)71(101)93-63(43-51-45-85-55-23-15-13-21-53(51)55)79(109)95(5)65(41-49-17-9-7-10-18-49)75(105)91-61-29-33-97(67)81(61)111)31-35-113-37-38-114-36-32-60-74(104)88-58(26-28-70(84)100)72(102)94-64(44-52-46-86-56-24-16-14-22-54(52)56)80(110)96(6)66(42-50-19-11-8-12-20-50)76(106)92-62-30-34-98(82(62)112)68(40-48(3)4)78(108)90-60/h7-24,29-30,33-34,45-48,57-68,85-86H,25-28,31-32,35-44H2,1-6H3,(H2,83,99)(H2,84,100)(H,87,103)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,106)(H,93,101)(H,94,102)/t57?,58?,59-,60-,61?,62?,63?,64?,65+,66+,67+,68+/m1/s1
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n/an/an/a 100n/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Tested for antagonist activity toward NK-1 receptor in guinea pig ileum against the agonist eledoisin

J Med Chem 36: 2-10 (1993)


BindingDB Entry DOI: 10.7270/Q26M3821
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50403167
PNG
(CHEMBL172794)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc(s1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C53H59N9O5S/c1-32(2)24-44(51(66)59-43(48(54)63)26-34-16-7-4-8-17-34)61-52(67)45(27-35-29-56-40-20-11-9-18-37(35)40)60-49(64)39(25-33-14-5-3-6-15-33)47-31-58-53(68-47)46(62-50(65)42-22-13-23-55-42)28-36-30-57-41-21-12-10-19-38(36)41/h3-12,14-21,29-32,39,42-46,55-57H,13,22-28H2,1-2H3,(H2,54,63)(H,59,66)(H,60,64)(H,61,67)(H,62,65)/t39-,42+,43+,44+,45-,46+/m1/s1
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n/an/an/a 126n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against Tachykinin receptor 1 in guinea pig myenteric plexus longitudinal muscle st...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50403165
PNG
(CHEMBL424567)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc([nH]1)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C53H60N10O5/c1-32(2)24-45(52(67)60-43(48(54)64)26-34-16-7-4-8-17-34)63-53(68)46(28-36-30-57-41-21-12-10-19-38(36)41)62-50(65)39(25-33-14-5-3-6-15-33)47-31-58-49(59-47)44(61-51(66)42-22-13-23-55-42)27-35-29-56-40-20-11-9-18-37(35)40/h3-12,14-21,29-32,39,42-46,55-57H,13,22-28H2,1-2H3,(H2,54,64)(H,58,59)(H,60,67)(H,61,66)(H,62,65)(H,63,68)/t39-,42+,43+,44-,45+,46-/m1/s1
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n/an/an/a 200n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle str...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50406739
PNG
(CHEMBL266884)
Show SMILES CSCC[C@H]1NC(=O)[C@H](CC(C)C)N2C=CC(NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCC(N)=O)NC1=O)C2=O |c:14|
Show InChI InChI=1S/C41H52N8O7S/c1-24(2)20-34-39(54)45-30(17-19-57-4)37(52)44-29(14-15-35(42)50)36(51)47-32(22-26-23-43-28-13-9-8-12-27(26)28)40(55)48(3)33(21-25-10-6-5-7-11-25)38(53)46-31-16-18-49(34)41(31)56/h5-13,16,18,23-24,29-34,43H,14-15,17,19-22H2,1-4H3,(H2,42,50)(H,44,52)(H,45,54)(H,46,53)(H,47,51)/t29?,30-,31?,32?,33+,34+/m1/s1
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n/an/an/a 251n/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Tested for antagonist activity toward NK-1 receptor in guinea pig ileum against the agonist eledoisin

J Med Chem 36: 2-10 (1993)


BindingDB Entry DOI: 10.7270/Q26M3821
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50403166
PNG
(CHEMBL170299)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H59N9O6/c1-31(2)24-42(48(63)56-41(46(52)61)25-32-14-5-3-6-15-32)57-50(65)45(28-35-30-55-39-21-12-10-19-37(35)39)60-49(64)43(26-33-16-7-4-8-17-33)58-51(66)44(59-47(62)40-22-13-23-53-40)27-34-29-54-38-20-11-9-18-36(34)38/h3-12,14-21,29-31,40-45,53-55H,13,22-28H2,1-2H3,(H2,52,61)(H,56,63)(H,57,65)(H,58,66)(H,59,62)(H,60,64)/t40-,41-,42-,43-,44-,45-/m0/s1
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n/an/an/a 398n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle str...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50403170
PNG
(CHEMBL435717)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc(o1)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C53H59N9O6/c1-32(2)24-44(51(66)59-43(48(54)63)26-34-16-7-4-8-17-34)61-52(67)45(27-35-29-56-40-20-11-9-18-37(35)40)60-49(64)39(25-33-14-5-3-6-15-33)47-31-58-53(68-47)46(62-50(65)42-22-13-23-55-42)28-36-30-57-41-21-12-10-19-38(36)41/h3-12,14-21,29-32,39,42-46,55-57H,13,22-28H2,1-2H3,(H2,54,63)(H,59,66)(H,60,64)(H,61,67)(H,62,65)/t39-,42+,43+,44+,45-,46-/m1/s1
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n/an/an/a 501n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle str...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50403169
PNG
(CHEMBL405167)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)c1cnc(s1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H59N9O6S/c1-32(2)24-45(52(68)61-44(49(55)65)26-34-16-7-4-8-17-34)62-50(66)39(27-35-29-57-40-20-11-9-18-37(35)40)47-31-59-54(70-47)48(64)43(25-33-14-5-3-6-15-33)60-53(69)46(63-51(67)42-22-13-23-56-42)28-36-30-58-41-21-12-10-19-38(36)41/h3-12,14-21,29-32,39,42-46,56-58H,13,22-28H2,1-2H3,(H2,55,65)(H,60,69)(H,61,68)(H,62,66)(H,63,67)/t39-,42-,43-,44-,45-,46+/m0/s1
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n/an/an/a 1.26E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle str...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50406733
PNG
(CHEMBL2370702)
Show SMILES CSCC[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O
Show InChI InChI=1S/C38H50N8O7S/c1-22(2)17-29-37(52)44-28(15-16-54-3)36(51)43-27(13-14-32(39)47)35(50)46-31(19-24-20-40-26-12-8-7-11-25(24)26)38(53)45-30(18-23-9-5-4-6-10-23)34(49)41-21-33(48)42-29/h4-12,20,22,27-31,40H,13-19,21H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t27-,28+,29-,30-,31+/m0/s1
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n/an/an/a 2.00E+3n/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Tested for antagonist activity toward NK-1 receptor in guinea pig ileum against the agonist eledoisin (mean +/-, n=4)

J Med Chem 36: 2-10 (1993)


BindingDB Entry DOI: 10.7270/Q26M3821
More data for this
Ligand-Target Pair