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Compile Data Set for Download or QSAR

Found 23 hits of ki for UniProtKB: P51144   
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-K receptor


(HAMSTER)
BDBM50071484
PNG
(CHEMBL308148 | N-[(R)-4-(4-Acetylamino-4-phenyl-pi...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of [125I]-NKA binding to neurokinin NK2 receptor from hamster urinary bladder membranes


Bioorg Med Chem Lett 3: 925-930 (1993)


Article DOI: 10.1016/S0960-894X(00)80694-0
BindingDB Entry DOI: 10.7270/Q2N29WW1
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM81942
PNG
(CAS_55582 | NKA | NSC_55582 | Neurokinin alpha | S...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)
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1.80n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 840-51 (1996)


BindingDB Entry DOI: 10.7270/Q2KD1WF0
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM82262
PNG
(ZM253,270)
Show SMILES CC(C)N1Cc2c(nc(nc2Nc2ccc(Cl)cc2)N2CCN(CC2)C(=O)C(C)N=O)C1=O
Show InChI InChI=1S/C22H26ClN7O3/c1-13(2)30-12-17-18(21(30)32)25-22(26-19(17)24-16-6-4-15(23)5-7-16)29-10-8-28(9-11-29)20(31)14(3)27-33/h4-7,13-14H,8-12H2,1-3H3,(H,24,25,26)
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2n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 274: 1216-21 (1995)


BindingDB Entry DOI: 10.7270/Q2VQ316V
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM82262
PNG
(ZM253,270)
Show SMILES CC(C)N1Cc2c(nc(nc2Nc2ccc(Cl)cc2)N2CCN(CC2)C(=O)C(C)N=O)C1=O
Show InChI InChI=1S/C22H26ClN7O3/c1-13(2)30-12-17-18(21(30)32)25-22(26-19(17)24-16-6-4-15(23)5-7-16)29-10-8-28(9-11-29)20(31)14(3)27-33/h4-7,13-14H,8-12H2,1-3H3,(H,24,25,26)
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2.20n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 274: 1216-21 (1995)


BindingDB Entry DOI: 10.7270/Q2VQ316V
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50175522
PNG
(1-{2-[3-((S)-3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@](CCN2CCC(CC2)(C(N)=O)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H39Cl2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41)/t33-/m1/s1
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6.98n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 840-51 (1996)


BindingDB Entry DOI: 10.7270/Q2KD1WF0
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50071112
PNG
(CHEMBL56835 | N-[4-(4-Acetylamino-4-phenyl-piperid...)
Show SMILES CN(CC(CCN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)
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7.32n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 840-51 (1996)


BindingDB Entry DOI: 10.7270/Q2KD1WF0
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50285956
PNG
(4-(4-Chloro-phenylamino)-6-isopropyl-2-morpholin-4...)
Show SMILES CC(C)N1Cc2c(nc(nc2Nc2ccc(Cl)cc2)N2CCOCC2)C1=O
Show InChI InChI=1S/C19H22ClN5O2/c1-12(2)25-11-15-16(18(25)26)22-19(24-7-9-27-10-8-24)23-17(15)21-14-5-3-13(20)4-6-14/h3-6,12H,7-11H2,1-2H3,(H,21,22,23)
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)


Bioorg Med Chem Lett 5: 2879-2884 (1995)


Article DOI: 10.1016/0960-894X(95)00502-K
BindingDB Entry DOI: 10.7270/Q2DV1JTQ
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM82261
PNG
(COMPOUND I)
Show SMILES CC(C)N1Cc2c(nc(nc2Nc2ccc(Cl)cc2)N2CCN(CC2)C(=O)Cc2[nH]c(=O)[nH]c2O)C1=O
Show InChI InChI=1S/C24H25ClN8O4/c1-13(2)33-12-16-19(22(33)36)28-23(29-20(16)26-15-5-3-14(25)4-6-15)32-9-7-31(8-10-32)18(34)11-17-21(35)30-24(37)27-17/h3-6,13H,7-12H2,1-2H3,(H,26,28,29)(H,30,35,37)
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17n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 274: 1216-21 (1995)


BindingDB Entry DOI: 10.7270/Q2VQ316V
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM82261
PNG
(COMPOUND I)
Show SMILES CC(C)N1Cc2c(nc(nc2Nc2ccc(Cl)cc2)N2CCN(CC2)C(=O)Cc2[nH]c(=O)[nH]c2O)C1=O
Show InChI InChI=1S/C24H25ClN8O4/c1-13(2)33-12-16-19(22(33)36)28-23(29-20(16)26-15-5-3-14(25)4-6-15)32-9-7-31(8-10-32)18(34)11-17-21(35)30-24(37)27-17/h3-6,13H,7-12H2,1-2H3,(H,26,28,29)(H,30,35,37)
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18n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 274: 1216-21 (1995)


BindingDB Entry DOI: 10.7270/Q2VQ316V
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM82263
PNG
(COMPOUND II)
Show SMILES Clc1ccc(Nc2nc(nc3C(=O)N(CCN4CCOCC4)Cc23)N2CCOCC2)cc1
Show InChI InChI=1S/C22H27ClN6O3/c23-16-1-3-17(4-2-16)24-20-18-15-29(6-5-27-7-11-31-12-8-27)21(30)19(18)25-22(26-20)28-9-13-32-14-10-28/h1-4H,5-15H2,(H,24,25,26)
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39n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 274: 1216-21 (1995)


BindingDB Entry DOI: 10.7270/Q2VQ316V
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM82263
PNG
(COMPOUND II)
Show SMILES Clc1ccc(Nc2nc(nc3C(=O)N(CCN4CCOCC4)Cc23)N2CCOCC2)cc1
Show InChI InChI=1S/C22H27ClN6O3/c23-16-1-3-17(4-2-16)24-20-18-15-29(6-5-27-7-11-31-12-8-27)21(30)19(18)25-22(26-20)28-9-13-32-14-10-28/h1-4H,5-15H2,(H,24,25,26)
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41n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 274: 1216-21 (1995)


BindingDB Entry DOI: 10.7270/Q2VQ316V
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50285943
PNG
((4-Chloro-phenyl)-(2-morpholin-4-yl-8-propyl-9H-pu...)
Show SMILES CCCc1nc2nc(nc(Nc3ccc(Cl)cc3)c2[nH]1)N1CCOCC1
Show InChI InChI=1S/C18H21ClN6O/c1-2-3-14-21-15-16(20-13-6-4-12(19)5-7-13)23-18(24-17(15)22-14)25-8-10-26-11-9-25/h4-7H,2-3,8-11H2,1H3,(H2,20,21,22,23,24)
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54n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)


Bioorg Med Chem Lett 5: 2879-2884 (1995)


Article DOI: 10.1016/0960-894X(95)00502-K
BindingDB Entry DOI: 10.7270/Q2DV1JTQ
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50285955
PNG
((4-Chloro-phenyl)-(8-isopropyl-2-morpholin-4-yl-9H...)
Show SMILES CC(C)c1nc2nc(nc(Nc3ccc(Cl)cc3)c2[nH]1)N1CCOCC1
Show InChI InChI=1S/C18H21ClN6O/c1-11(2)15-21-14-16(20-13-5-3-12(19)4-6-13)23-18(24-17(14)22-15)25-7-9-26-10-8-25/h3-6,11H,7-10H2,1-2H3,(H2,20,21,22,23,24)
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67n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)


Bioorg Med Chem Lett 5: 2879-2884 (1995)


Article DOI: 10.1016/0960-894X(95)00502-K
BindingDB Entry DOI: 10.7270/Q2DV1JTQ
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50285944
PNG
((4-Chloro-phenyl)-(8-ethyl-2-morpholin-4-yl-9H-pur...)
Show SMILES CCc1nc2nc(nc(Nc3ccc(Cl)cc3)c2[nH]1)N1CCOCC1
Show InChI InChI=1S/C17H19ClN6O/c1-2-13-20-14-15(19-12-5-3-11(18)4-6-12)22-17(23-16(14)21-13)24-7-9-25-10-8-24/h3-6H,2,7-10H2,1H3,(H2,19,20,21,22,23)
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520n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)


Bioorg Med Chem Lett 5: 2879-2884 (1995)


Article DOI: 10.1016/0960-894X(95)00502-K
BindingDB Entry DOI: 10.7270/Q2DV1JTQ
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50175494
PNG
(1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(N)=O)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H39Cl2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41)/t33-/m0/s1
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711n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 840-51 (1996)


BindingDB Entry DOI: 10.7270/Q2KD1WF0
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50285950
PNG
(4-(4-Chloro-phenylamino)-2-morpholin-4-yl-quinazol...)
Show SMILES COC(=O)c1ccc2c(Nc3ccc(Cl)cc3)nc(nc2c1)N1CCOCC1
Show InChI InChI=1S/C20H19ClN4O3/c1-27-19(26)13-2-7-16-17(12-13)23-20(25-8-10-28-11-9-25)24-18(16)22-15-5-3-14(21)4-6-15/h2-7,12H,8-11H2,1H3,(H,22,23,24)
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820n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)


Bioorg Med Chem Lett 5: 2879-2884 (1995)


Article DOI: 10.1016/0960-894X(95)00502-K
BindingDB Entry DOI: 10.7270/Q2DV1JTQ
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50051290
PNG
(CHEMBL299377 | N-(1-{3-[1-Benzoyl-3-(3,4-dichloro-...)
Show SMILES CN(C(C)=O)C1(CCN(CCCC2(CCCN(C2)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
Show InChI InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3
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2.00E+3n/an/an/an/an/an/an/an/a



Sanofi Recherche

Curated by PDSP Ki Database




Life Sci 56: -32 (1995)


Article DOI: 10.1016/0024-3205(94)00413-m
BindingDB Entry DOI: 10.7270/Q2PV6HV4
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50051290
PNG
(CHEMBL299377 | N-(1-{3-[1-Benzoyl-3-(3,4-dichloro-...)
Show SMILES CN(C(C)=O)C1(CCN(CCCC2(CCCN(C2)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
Show InChI InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3
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2.00E+3n/an/an/an/an/an/an/an/a



Sanofi Recherche

Curated by PDSP Ki Database




Life Sci 56: -32 (1995)


Article DOI: 10.1016/0024-3205(94)00413-m
BindingDB Entry DOI: 10.7270/Q2PV6HV4
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM84954
PNG
(CAS_6437864 | FK 224 | NSC_6437864)
Show SMILES CCCCCc1ccccc1CCC(=O)NC1C(C)OC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(=Cc2ccc(O)cc2)N(C)C1=O)C(C)O |w:60.62|
Show InChI InChI=1S/C54H72N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9,11-16,18-21,23-24,28,31-33,39-42,46-47,63-65H,7-8,10,17,22,25-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)
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3.59E+3n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 840-51 (1996)


BindingDB Entry DOI: 10.7270/Q2KD1WF0
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50285954
PNG
((4-Chloro-phenyl)-(8-methyl-2-morpholin-4-yl-9H-pu...)
Show SMILES Cc1nc2nc(nc(Nc3ccc(Cl)cc3)c2[nH]1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN6O/c1-10-18-13-14(19-10)21-16(23-6-8-24-9-7-23)22-15(13)20-12-4-2-11(17)3-5-12/h2-5H,6-9H2,1H3,(H2,18,19,20,21,22)
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Article
6.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)


Bioorg Med Chem Lett 5: 2879-2884 (1995)


Article DOI: 10.1016/0960-894X(95)00502-K
BindingDB Entry DOI: 10.7270/Q2DV1JTQ
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50285947
PNG
(4-(4-Chloro-phenylamino)-2-morpholin-4-yl-quinazol...)
Show SMILES OC(=O)c1ccc2c(Nc3ccc(Cl)cc3)nc(nc2c1)N1CCOCC1
Show InChI InChI=1S/C19H17ClN4O3/c20-13-2-4-14(5-3-13)21-17-15-6-1-12(18(25)26)11-16(15)22-19(23-17)24-7-9-27-10-8-24/h1-6,11H,7-10H2,(H,25,26)(H,21,22,23)
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2.03E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)


Bioorg Med Chem Lett 5: 2879-2884 (1995)


Article DOI: 10.1016/0960-894X(95)00502-K
BindingDB Entry DOI: 10.7270/Q2DV1JTQ
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50285953
PNG
((4-Chloro-phenyl)-(2-morpholin-4-yl-quinazolin-4-y...)
Show SMILES Clc1ccc(Nc2nc(nc3ccccc23)N2CCOCC2)cc1
Show InChI InChI=1S/C18H17ClN4O/c19-13-5-7-14(8-6-13)20-17-15-3-1-2-4-16(15)21-18(22-17)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22)
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2.95E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)


Bioorg Med Chem Lett 5: 2879-2884 (1995)


Article DOI: 10.1016/0960-894X(95)00502-K
BindingDB Entry DOI: 10.7270/Q2DV1JTQ
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)
BDBM50285960
PNG
(4-(4-Chloro-phenylamino)-2-morpholin-4-yl-quinazol...)
Show SMILES CC(C)NC(=O)c1ccc2c(Nc3ccc(Cl)cc3)nc(nc2c1)N1CCOCC1
Show InChI InChI=1S/C22H24ClN5O2/c1-14(2)24-21(29)15-3-8-18-19(13-15)26-22(28-9-11-30-12-10-28)27-20(18)25-17-6-4-16(23)5-7-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,29)(H,25,26,27)
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Article
5.87E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)


Bioorg Med Chem Lett 5: 2879-2884 (1995)


Article DOI: 10.1016/0960-894X(95)00502-K
BindingDB Entry DOI: 10.7270/Q2DV1JTQ
More data for this
Ligand-Target Pair