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Compile Data Set for Download or QSAR

Found 220 hits with Last Name = 'williams' and Initial = 'sc'   
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
GRPR


(Homo sapiens (Human))
BDBM50071733
PNG
(CHEMBL413196 | Compound GRP)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1S/C130H203N37O32S2/c1-65(2)47-86(114(183)154-85(129(198)199)39-46-201-18)155-115(184)89(52-77-56-136-63-145-77)149-101(175)62-144-122(191)104(69(9)10)162-109(178)72(14)147-113(182)88(51-76-55-139-81-28-20-19-27-80(76)81)156-116(185)90(53-78-57-137-64-146-78)157-117(186)91(54-97(132)171)150-100(174)61-143-110(179)82(30-23-41-138-130(134)135)152-120(189)95-32-25-43-166(95)127(196)93(50-75-34-36-79(170)37-35-75)159-112(181)84(38-45-200-17)151-111(180)83(29-21-22-40-131)153-124(193)107(74(16)169)164-118(187)87(48-66(3)4)158-123(192)105(70(11)12)163-125(194)106(73(15)168)161-102(176)60-141-98(172)58-140-99(173)59-142-108(177)71(13)148-119(188)94-31-24-42-165(94)126(195)92(49-67(5)6)160-121(190)96-33-26-44-167(96)128(197)103(133)68(7)8/h19-20,27-28,34-37,55-57,63-74,82-96,103-107,139,168-170H,21-26,29-33,38-54,58-62,131,133H2,1-18H3,(H2,132,171)(H,136,145)(H,137,146)(H,140,173)(H,141,172)(H,142,177)(H,143,179)(H,144,191)(H,147,182)(H,148,188)(H,149,175)(H,150,174)(H,151,180)(H,152,189)(H,153,193)(H,154,183)(H,155,184)(H,156,185)(H,157,186)(H,158,192)(H,159,181)(H,160,190)(H,161,176)(H,162,178)(H,163,194)(H,164,187)(H,198,199)(H4,134,135,138)/t71-,72-,73+,74+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071745
PNG
(CHEMBL403317 | Compound NMB | Gly-Asn-Leu-Trp-Ala-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29+,35-,36-,37-,38-,39-,40-,44-/m0/s1
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0.0680n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071735
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-2-[3-(4-nitro-pheny...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM85484
PNG
(Bombesin)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |wU:82.92,74.81,8.12,4.4,30.31,53.61,16.23,wD:93.101,39.52,62.69,102.104,34.35,(24.84,-22.59,;25.32,-21.13,;24.29,-19.98,;24.77,-18.52,;23.74,-17.37,;24.22,-15.91,;25.72,-15.59,;26.75,-16.74,;26.2,-14.13,;27.71,-13.81,;28.74,-14.96,;30.24,-14.64,;28.26,-16.42,;25.17,-12.98,;25.65,-11.52,;27.16,-11.2,;24.62,-10.37,;25.1,-8.91,;26.61,-8.59,;27.75,-9.62,;29.09,-8.86,;28.77,-7.35,;27.24,-7.19,;23.12,-10.69,;22.09,-9.54,;22.57,-8.08,;20.58,-9.86,;19.55,-8.72,;18.04,-9.03,;17.57,-10.5,;17.02,-7.89,;15.51,-8.2,;14.48,-7.06,;14.96,-5.59,;12.97,-7.38,;12.5,-8.84,;11.95,-6.23,;10.44,-6.55,;9.96,-8.01,;9.41,-5.4,;7.9,-5.72,;7.42,-7.18,;8.32,-8.42,;7.42,-9.66,;5.97,-9.19,;4.63,-9.96,;3.3,-9.19,;3.3,-7.65,;4.63,-6.88,;5.97,-7.65,;9.89,-3.94,;8.86,-2.79,;7.35,-3.11,;9.34,-1.33,;10.85,-1.01,;11.32,.45,;12.83,.77,;13.31,2.24,;13.86,-.37,;8.31,-.18,;8.79,1.28,;10.3,1.6,;7.76,2.43,;6.25,2.11,;5.22,3.26,;3.72,2.94,;5.7,4.72,;8.24,3.89,;9.75,4.21,;10.77,3.06,;10.22,5.67,;11.73,5.99,;12.21,7.46,;11.18,8.6,;13.72,7.77,;14.74,6.63,;16.25,6.94,;17.28,5.8,;16.73,8.41,;14.19,9.24,;13.17,10.38,;11.66,10.07,;13.64,11.85,;15.15,12.17,;15.63,13.63,;17.14,13.95,;17.61,15.41,;19.12,15.73,;19.6,17.19,;20.15,14.58,;12.62,12.99,;13.09,14.46,;14.6,14.78,;12.07,15.6,;10.56,15.29,;9.53,16.43,;8.02,16.11,;7,17.26,;7.55,14.65,;12.54,17.07,;11.52,18.21,;10.01,17.9,;11.99,19.68,;11.09,20.93,;12,22.17,;13.46,21.69,;14.71,22.59,;13.46,20.15,;17.49,-6.42,;19,-6.11,;16.47,-5.28,;22.23,-17.69,;21.75,-19.16,;21.2,-16.55,)|
Show InChI InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071739
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl...)
Show SMILES COc1ccc(nc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071750
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-N-[1-(4-nitro-pheny...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C32H34N6O6/c1-31(19-22-20-33-28-8-4-3-7-27(22)28,36-30(40)35-24-11-15-26(16-12-24)38(43)44)29(39)34-21-32(17-5-2-6-18-32)23-9-13-25(14-10-23)37(41)42/h3-4,7-16,20,33H,2,5-6,17-19,21H2,1H3,(H,34,39)(H2,35,36,40)/t31-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071746
PNG
((S)-2-[3-(4-Cyano-phenyl)-ureido]-3-(1H-indol-3-yl...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)C#N)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C32H34N6O2/c1-31(19-24-21-35-27-10-4-3-9-26(24)27,38-30(40)37-25-14-12-23(20-33)13-15-25)29(39)36-22-32(16-6-2-7-17-32)28-11-5-8-18-34-28/h3-5,8-15,18,21,35H,2,6-7,16-17,19,22H2,1H3,(H,36,39)(H2,37,38,40)/t31-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071748
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-2-[3-(4-nitro-pheny...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C32H35N5O4/c1-31(20-23-21-33-28-13-7-6-12-27(23)28,36-30(39)35-25-14-16-26(17-15-25)37(40)41)29(38)34-22-32(18-8-3-9-19-32)24-10-4-2-5-11-24/h2,4-7,10-17,21,33H,3,8-9,18-20,22H2,1H3,(H,34,38)(H2,35,36,39)/t31-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071736
PNG
((S)-N-[1-(3,4-Dimethoxy-phenyl)-cyclohexylmethyl]-...)
Show SMILES COc1ccc(cc1OC)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C34H39N5O6/c1-33(20-23-21-35-28-10-6-5-9-27(23)28,38-32(41)37-25-12-14-26(15-13-25)39(42)43)31(40)36-22-34(17-7-4-8-18-34)24-11-16-29(44-2)30(19-24)45-3/h5-6,9-16,19,21,35H,4,7-8,17-18,20,22H2,1-3H3,(H,36,40)(H2,37,38,41)/t33-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071743
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(4-methoxy-phenyl)-cycl...)
Show SMILES COc1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C33H37N5O5/c1-32(20-23-21-34-29-9-5-4-8-28(23)29,37-31(40)36-25-12-14-26(15-13-25)38(41)42)30(39)35-22-33(18-6-3-7-19-33)24-10-16-27(43-2)17-11-24/h4-5,8-17,21,34H,3,6-7,18-20,22H2,1-2H3,(H,35,39)(H2,36,37,40)/t32-/m0/s1
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0.460n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071741
PNG
((S)-N-[1-(4-Dimethylamino-phenyl)-cyclohexylmethyl...)
Show SMILES CN(C)c1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C34H40N6O4/c1-33(21-24-22-35-30-10-6-5-9-29(24)30,38-32(42)37-26-13-17-28(18-14-26)40(43)44)31(41)36-23-34(19-7-4-8-20-34)25-11-15-27(16-12-25)39(2)3/h5-6,9-18,22,35H,4,7-8,19-21,23H2,1-3H3,(H,36,41)(H2,37,38,42)/t33-/m0/s1
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0.520n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071742
PNG
((S)-N-[1-(4-Ethoxy-phenyl)-cyclohexylmethyl]-3-(1H...)
Show SMILES CCOc1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C34H39N5O5/c1-3-44-28-17-11-25(12-18-28)34(19-7-4-8-20-34)23-36-31(40)33(2,21-24-22-35-30-10-6-5-9-29(24)30)38-32(41)37-26-13-15-27(16-14-26)39(42)43/h5-6,9-18,22,35H,3-4,7-8,19-21,23H2,1-2H3,(H,36,40)(H2,37,38,41)/t33-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071738
PNG
((S)-N-[1-(4-Hydroxy-phenyl)-cyclohexylmethyl]-3-(1...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccc(O)cc1
Show InChI InChI=1S/C32H35N5O5/c1-31(19-22-20-33-28-8-4-3-7-27(22)28,36-30(40)35-24-11-13-25(14-12-24)37(41)42)29(39)34-21-32(17-5-2-6-18-32)23-9-15-26(38)16-10-23/h3-4,7-16,20,33,38H,2,5-6,17-19,21H2,1H3,(H,34,39)(H2,35,36,40)/t31-/m0/s1
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0.620n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071744
PNG
(AcBB(7-14) | CHEMBL314375)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C45H67N13O10S/c1-23(2)16-33(43(66)55-31(39(47)62)14-15-69-7)56-44(67)35(18-28-20-48-22-51-28)54-37(61)21-50-45(68)38(24(3)4)58-40(63)25(5)52-42(65)34(17-27-19-49-30-11-9-8-10-29(27)30)57-41(64)32(53-26(6)59)12-13-36(46)60/h8-11,19-20,22-25,31-35,38,49H,12-18,21H2,1-7H3,(H2,46,60)(H2,47,62)(H,48,51)(H,50,68)(H,52,65)(H,53,59)(H,54,61)(H,55,66)(H,56,67)(H,57,64)(H,58,63)/t25-,31-,32-,33-,34-,35-,38-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071737
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-2-[3-(3-nitro-pheny...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1cccc(c1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-13-4-3-12-25(22)26,36-29(39)35-23-10-9-11-24(18-23)37(40)41)28(38)34-21-31(15-6-2-7-16-31)27-14-5-8-17-32-27/h3-5,8-14,17-18,20,33H,2,6-7,15-16,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1
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0.970n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071739
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl...)
Show SMILES COc1ccc(nc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
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1n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonistic activity against cloned human Bombesin receptor bb2 labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells; 0.66-1.3


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071749
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(4-isopropyl-phenyl)-cy...)
Show SMILES CC(C)c1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C35H41N5O4/c1-24(2)25-11-13-27(14-12-25)35(19-7-4-8-20-35)23-37-32(41)34(3,21-26-22-36-31-10-6-5-9-30(26)31)39-33(42)38-28-15-17-29(18-16-28)40(43)44/h5-6,9-18,22,24,36H,4,7-8,19-21,23H2,1-3H3,(H,37,41)(H2,38,39,42)/t34-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM85484
PNG
(Bombesin)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |wU:82.92,74.81,8.12,4.4,30.31,53.61,16.23,wD:93.101,39.52,62.69,102.104,34.35,(24.84,-22.59,;25.32,-21.13,;24.29,-19.98,;24.77,-18.52,;23.74,-17.37,;24.22,-15.91,;25.72,-15.59,;26.75,-16.74,;26.2,-14.13,;27.71,-13.81,;28.74,-14.96,;30.24,-14.64,;28.26,-16.42,;25.17,-12.98,;25.65,-11.52,;27.16,-11.2,;24.62,-10.37,;25.1,-8.91,;26.61,-8.59,;27.75,-9.62,;29.09,-8.86,;28.77,-7.35,;27.24,-7.19,;23.12,-10.69,;22.09,-9.54,;22.57,-8.08,;20.58,-9.86,;19.55,-8.72,;18.04,-9.03,;17.57,-10.5,;17.02,-7.89,;15.51,-8.2,;14.48,-7.06,;14.96,-5.59,;12.97,-7.38,;12.5,-8.84,;11.95,-6.23,;10.44,-6.55,;9.96,-8.01,;9.41,-5.4,;7.9,-5.72,;7.42,-7.18,;8.32,-8.42,;7.42,-9.66,;5.97,-9.19,;4.63,-9.96,;3.3,-9.19,;3.3,-7.65,;4.63,-6.88,;5.97,-7.65,;9.89,-3.94,;8.86,-2.79,;7.35,-3.11,;9.34,-1.33,;10.85,-1.01,;11.32,.45,;12.83,.77,;13.31,2.24,;13.86,-.37,;8.31,-.18,;8.79,1.28,;10.3,1.6,;7.76,2.43,;6.25,2.11,;5.22,3.26,;3.72,2.94,;5.7,4.72,;8.24,3.89,;9.75,4.21,;10.77,3.06,;10.22,5.67,;11.73,5.99,;12.21,7.46,;11.18,8.6,;13.72,7.77,;14.74,6.63,;16.25,6.94,;17.28,5.8,;16.73,8.41,;14.19,9.24,;13.17,10.38,;11.66,10.07,;13.64,11.85,;15.15,12.17,;15.63,13.63,;17.14,13.95,;17.61,15.41,;19.12,15.73,;19.6,17.19,;20.15,14.58,;12.62,12.99,;13.09,14.46,;14.6,14.78,;12.07,15.6,;10.56,15.29,;9.53,16.43,;8.02,16.11,;7,17.26,;7.55,14.65,;12.54,17.07,;11.52,18.21,;10.01,17.9,;11.99,19.68,;11.09,20.93,;12,22.17,;13.46,21.69,;14.71,22.59,;13.46,20.15,;17.49,-6.42,;19,-6.11,;16.47,-5.28,;22.23,-17.69,;21.75,-19.16,;21.2,-16.55,)|
Show InChI InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
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2n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071744
PNG
(AcBB(7-14) | CHEMBL314375)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C45H67N13O10S/c1-23(2)16-33(43(66)55-31(39(47)62)14-15-69-7)56-44(67)35(18-28-20-48-22-51-28)54-37(61)21-50-45(68)38(24(3)4)58-40(63)25(5)52-42(65)34(17-27-19-49-30-11-9-8-10-29(27)30)57-41(64)32(53-26(6)59)12-13-36(46)60/h8-11,19-20,22-25,31-35,38,49H,12-18,21H2,1-7H3,(H2,46,60)(H2,47,62)(H,48,51)(H,50,68)(H,52,65)(H,53,59)(H,54,61)(H,55,66)(H,56,67)(H,57,64)(H,58,63)/t25-,31-,32-,33-,34-,35-,38-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071734
PNG
((S)-2-[3-(3,4-Dichloro-phenyl)-ureido]-3-(1H-indol...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C31H33Cl2N5O2/c1-30(18-21-19-35-26-10-4-3-9-23(21)26,38-29(40)37-22-12-13-24(32)25(33)17-22)28(39)36-20-31(14-6-2-7-15-31)27-11-5-8-16-34-27/h3-5,8-13,16-17,19,35H,2,6-7,14-15,18,20H2,1H3,(H,36,39)(H2,37,38,40)/t30-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071740
PNG
((S)-2-[3-(4-Chloro-phenyl)-ureido]-3-(1H-indol-3-y...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)cc1)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C31H34ClN5O2/c1-30(19-22-20-34-26-10-4-3-9-25(22)26,37-29(39)36-24-14-12-23(32)13-15-24)28(38)35-21-31(16-6-2-7-17-31)27-11-5-8-18-33-27/h3-5,8-15,18,20,34H,2,6-7,16-17,19,21H2,1H3,(H,35,38)(H2,36,37,39)/t30-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071753
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-N-(1-pyridin-2-yl-c...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)C(F)(F)F)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C32H34F3N5O2/c1-30(19-22-20-37-26-10-4-3-9-25(22)26,40-29(42)39-24-14-12-23(13-15-24)32(33,34)35)28(41)38-21-31(16-6-2-7-17-31)27-11-5-8-18-36-27/h3-5,8-15,18,20,37H,2,6-7,16-17,19,21H2,1H3,(H,38,41)(H2,39,40,42)/t30-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227864
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cc(F)cc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:25.25,21.20,t:19,TLB:28:27:19.26.20:22.24.23|
Show InChI InChI=1S/C26H37FN4O3/c1-17(2)34-25-14-20(27)13-22(15-25)29-26(33)28-21-7-9-30(10-8-21)16-19-11-23-5-4-6-24(12-19)31(23)18(3)32/h11,13-15,17,21,23-24H,4-10,12,16H2,1-3H3,(H2,28,29,33)
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3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372007
PNG
(CHEMBL257017)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1[C@H]3CC[C@@H]1C[C@H](C3)Nc1ccc3cc(ccc3n1)C(F)(F)F)C2 |w:4.40,8.9,t:10,TLB:1:3:10.35.9:7.5.6,THB:11:12:19.18.17:14.15|
Show InChI InChI=1S/C28H33F3N4O/c1-17(36)35-24-3-2-4-25(35)12-18(11-24)16-34-22-7-8-23(34)15-21(14-22)32-27-10-5-19-13-20(28(29,30)31)6-9-26(19)33-27/h5-6,9-11,13,21-25H,2-4,7-8,12,14-16H2,1H3,(H,32,33)/t21-,22-,23+,24?,25?
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3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071755
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(2-methoxy-phenyl)-cycl...)
Show SMILES COc1ccccc1C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C33H37N5O5/c1-32(20-23-21-34-28-12-6-4-10-26(23)28,37-31(40)36-24-14-16-25(17-15-24)38(41)42)30(39)35-22-33(18-8-3-9-19-33)27-11-5-7-13-29(27)43-2/h4-7,10-17,21,34H,3,8-9,18-20,22H2,1-2H3,(H,35,39)(H2,36,37,40)/t32-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071743
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(4-methoxy-phenyl)-cycl...)
Show SMILES COc1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C33H37N5O5/c1-32(20-23-21-34-29-9-5-4-8-28(23)29,37-31(40)36-25-12-14-26(15-13-25)38(41)42)30(39)35-22-33(18-6-3-7-19-33)24-10-16-27(43-2)17-11-24/h4-5,8-17,21,34H,3,6-7,18-20,22H2,1-2H3,(H,35,39)(H2,36,37,40)/t32-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372000
PNG
(CHEMBL256851)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1[C@H]3CC[C@@H]1C[C@H](C3)Nc1ccc3ccc(cc3n1)C(F)(F)F)C2 |w:4.40,8.9,t:10,TLB:1:3:10.35.9:7.5.6,THB:11:12:19.18.17:14.15|
Show InChI InChI=1S/C28H33F3N4O/c1-17(36)35-24-3-2-4-25(35)12-18(11-24)16-34-22-8-9-23(34)15-21(14-22)32-27-10-6-19-5-7-20(28(29,30)31)13-26(19)33-27/h5-7,10-11,13,21-25H,2-4,8-9,12,14-16H2,1H3,(H,32,33)/t21-,22-,23+,24?,25?
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4n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372006
PNG
(CHEMBL256850)
Show SMILES CC(C)Oc1ccc2ccc(N[C@H]3C[C@@H]4CC[C@H](C3)N4CC3=CC4CCCC(C3)N4C(C)=O)nc2c1 |w:27.29,23.24,t:23,TLB:30:29:21.28.22:24.26.25,THB:20:19:13.12.18:15.16|
Show InChI InChI=1S/C30H40N4O2/c1-19(2)36-28-11-7-22-8-12-30(32-29(22)17-28)31-23-15-24-9-10-25(16-23)33(24)18-21-13-26-5-4-6-27(14-21)34(26)20(3)35/h7-8,11-13,17,19,23-27H,4-6,9-10,14-16,18H2,1-3H3,(H,31,32)/t23-,24-,25+,26?,27?
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5n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071742
PNG
((S)-N-[1-(4-Ethoxy-phenyl)-cyclohexylmethyl]-3-(1H...)
Show SMILES CCOc1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C34H39N5O5/c1-3-44-28-17-11-25(12-18-28)34(19-7-4-8-20-34)23-36-31(40)33(2,21-24-22-35-30-10-6-5-9-29(24)30)38-32(41)37-26-13-15-27(16-14-26)39(42)43/h5-6,9-18,22,35H,3-4,7-8,19-21,23H2,1-2H3,(H,36,40)(H2,37,38,41)/t33-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372008
PNG
(CHEMBL444542)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1[C@H]3CC[C@@H]1C[C@H](C3)Nc1ccc3cc(OC(F)(F)F)ccc3n1)C2 |w:4.41,8.9,t:10,TLB:1:3:10.36.9:7.5.6,THB:11:12:19.18.17:14.15|
Show InChI InChI=1S/C28H33F3N4O2/c1-17(36)35-23-3-2-4-24(35)12-18(11-23)16-34-21-6-7-22(34)15-20(14-21)32-27-10-5-19-13-25(37-28(29,30)31)8-9-26(19)33-27/h5,8-11,13,20-24H,2-4,6-7,12,14-16H2,1H3,(H,32,33)/t20-,21-,22+,23?,24?
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6n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372005
PNG
(CHEMBL429598)
Show SMILES CC(C)Oc1cc(F)c2ccc(N[C@H]3C[C@@H]4CC[C@H](C3)N4CC3=CC4CCCC(C3)N4C(C)=O)nc2c1 |w:28.30,24.25,t:24,TLB:31:30:22.29.23:25.27.26,THB:21:20:14.13.19:16.17|
Show InChI InChI=1S/C30H39FN4O2/c1-18(2)37-26-15-28(31)27-9-10-30(33-29(27)16-26)32-21-13-22-7-8-23(14-21)34(22)17-20-11-24-5-4-6-25(12-20)35(24)19(3)36/h9-11,15-16,18,21-25H,4-8,12-14,17H2,1-3H3,(H,32,33)/t21-,22-,23+,24?,25?
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6n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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6n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227864
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cc(F)cc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:25.25,21.20,t:19,TLB:28:27:19.26.20:22.24.23|
Show InChI InChI=1S/C26H37FN4O3/c1-17(2)34-25-14-20(27)13-22(15-25)29-26(33)28-21-7-9-30(10-8-21)16-19-11-23-5-4-6-24(12-19)31(23)18(3)32/h11,13-15,17,21,23-24H,4-10,12,16H2,1-3H3,(H2,28,29,33)
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6n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071754
PNG
((S)-2-[3-(2,6-Diisopropyl-phenyl)-ureido]-3-(1H-in...)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C37H47N5O2/c1-25(2)28-15-13-16-29(26(3)4)33(28)41-35(44)42-36(5,22-27-23-39-31-17-8-7-14-30(27)31)34(43)40-24-37(19-10-6-11-20-37)32-18-9-12-21-38-32/h7-9,12-18,21,23,25-26,39H,6,10-11,19-20,22,24H2,1-5H3,(H,40,43)(H2,41,42,44)/t36-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071750
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-N-[1-(4-nitro-pheny...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C32H34N6O6/c1-31(19-22-20-33-28-8-4-3-7-27(22)28,36-30(40)35-24-11-15-26(16-12-24)38(43)44)29(39)34-21-32(17-5-2-6-18-32)23-9-13-25(14-10-23)37(41)42/h3-4,7-16,20,33H,2,5-6,17-19,21H2,1H3,(H,34,39)(H2,35,36,40)/t31-/m0/s1
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6.40n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372011
PNG
(CHEMBL271847)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1ccc3ccc(cc3n1)C(F)(F)F)C2 |w:4.37,8.9,t:10,TLB:1:3:10.33.9:7.5.6|
Show InChI InChI=1S/C26H31F3N4O/c1-17(34)33-22-3-2-4-23(33)14-18(13-22)16-32-11-9-21(10-12-32)30-25-8-6-19-5-7-20(26(27,28)29)15-24(19)31-25/h5-8,13,15,21-23H,2-4,9-12,14,16H2,1H3,(H,30,31)
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7n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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7n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227863
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.36,8.9,t:10,TLB:1:3:10.33.9:7.5.6|
Show InChI InChI=1S/C24H30F4N4O2/c1-15(33)32-21-3-2-4-22(32)10-16(9-21)14-31-7-5-19(6-8-31)29-23(34)30-20-12-17(24(26,27)28)11-18(25)13-20/h9,11-13,19,21-22H,2-8,10,14H2,1H3,(H2,29,30,34)
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9n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071741
PNG
((S)-N-[1-(4-Dimethylamino-phenyl)-cyclohexylmethyl...)
Show SMILES CN(C)c1ccc(cc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C34H40N6O4/c1-33(21-24-22-35-30-10-6-5-9-29(24)30,38-32(42)37-26-13-17-28(18-14-26)40(43)44)31(41)36-23-34(19-7-4-8-20-34)25-11-15-27(16-12-25)39(2)3/h5-6,9-18,22,35H,4,7-8,19-21,23H2,1-3H3,(H,36,41)(H2,37,38,42)/t33-/m0/s1
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9n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227863
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.36,8.9,t:10,TLB:1:3:10.33.9:7.5.6|
Show InChI InChI=1S/C24H30F4N4O2/c1-15(33)32-21-3-2-4-22(32)10-16(9-21)14-31-7-5-19(6-8-31)29-23(34)30-20-12-17(24(26,27)28)11-18(25)13-20/h9,11-13,19,21-22H,2-8,10,14H2,1H3,(H2,29,30,34)
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9n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071733
PNG
(CHEMBL413196 | Compound GRP)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1S/C130H203N37O32S2/c1-65(2)47-86(114(183)154-85(129(198)199)39-46-201-18)155-115(184)89(52-77-56-136-63-145-77)149-101(175)62-144-122(191)104(69(9)10)162-109(178)72(14)147-113(182)88(51-76-55-139-81-28-20-19-27-80(76)81)156-116(185)90(53-78-57-137-64-146-78)157-117(186)91(54-97(132)171)150-100(174)61-143-110(179)82(30-23-41-138-130(134)135)152-120(189)95-32-25-43-166(95)127(196)93(50-75-34-36-79(170)37-35-75)159-112(181)84(38-45-200-17)151-111(180)83(29-21-22-40-131)153-124(193)107(74(16)169)164-118(187)87(48-66(3)4)158-123(192)105(70(11)12)163-125(194)106(73(15)168)161-102(176)60-141-98(172)58-140-99(173)59-142-108(177)71(13)148-119(188)94-31-24-42-165(94)126(195)92(49-67(5)6)160-121(190)96-33-26-44-167(96)128(197)103(133)68(7)8/h19-20,27-28,34-37,55-57,63-74,82-96,103-107,139,168-170H,21-26,29-33,38-54,58-62,131,133H2,1-18H3,(H2,132,171)(H,136,145)(H,137,146)(H,140,173)(H,141,172)(H,142,177)(H,143,179)(H,144,191)(H,147,182)(H,148,188)(H,149,175)(H,150,174)(H,151,180)(H,152,189)(H,153,193)(H,154,183)(H,155,184)(H,156,185)(H,157,186)(H,158,192)(H,159,181)(H,160,190)(H,161,176)(H,162,178)(H,163,194)(H,164,187)(H,198,199)(H4,134,135,138)/t71-,72-,73+,74+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-/m0/s1
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9.10n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
NMBR


(Homo sapiens (Human))
BDBM50071751
PNG
((S)-3-(1H-Indol-3-yl)-2-[3-(4-isopropyl-phenyl)-ur...)
Show SMILES CC(C)c1ccc(NC(=O)N[C@@](C)(Cc2c[nH]c3ccccc23)C(=O)NCC2(CCCCC2)c2ccccn2)cc1
Show InChI InChI=1S/C34H41N5O2/c1-24(2)25-14-16-27(17-15-25)38-32(41)39-33(3,21-26-22-36-29-12-6-5-11-28(26)29)31(40)37-23-34(18-8-4-9-19-34)30-13-7-10-20-35-30/h5-7,10-17,20,22,24,36H,4,8-9,18-19,21,23H2,1-3H3,(H,37,40)(H2,38,39,41)/t33-/m0/s1
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9.40n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227861
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((9-pi...)
Show SMILES CC(C)(C)C(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.39,11.12,t:13,TLB:4:6:13.36.12:10.8.9|
Show InChI InChI=1S/C27H36F4N4O2/c1-26(2,3)24(36)35-22-5-4-6-23(35)12-17(11-22)16-34-9-7-20(8-10-34)32-25(37)33-21-14-18(27(29,30)31)13-19(28)15-21/h11,13-15,20,22-23H,4-10,12,16H2,1-3H3,(H2,32,33,37)
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10n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227867
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cccc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:24.24,20.19,t:18,TLB:27:26:18.25.19:21.23.22|
Show InChI InChI=1S/C26H38N4O3/c1-18(2)33-25-9-4-6-22(16-25)28-26(32)27-21-10-12-29(13-11-21)17-20-14-23-7-5-8-24(15-20)30(23)19(3)31/h4,6,9,14,16,18,21,23-24H,5,7-8,10-13,15,17H2,1-3H3,(H2,27,28,32)
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11n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372015
PNG
(CHEMBL402514)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1ccc3c(cc(nc3n1)C(F)(F)F)C(F)(F)F)C2 |w:4.41,8.9,t:10,TLB:1:3:10.37.9:7.5.6|
Show InChI InChI=1S/C26H29F6N5O/c1-15(38)37-18-3-2-4-19(37)12-16(11-18)14-36-9-7-17(8-10-36)33-23-6-5-20-21(25(27,28)29)13-22(26(30,31)32)34-24(20)35-23/h5-6,11,13,17-19H,2-4,7-10,12,14H2,1H3,(H,33,34,35)
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15n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071735
PNG
((S)-3-(1H-Indol-3-yl)-2-methyl-2-[3-(4-nitro-pheny...)
Show SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccccn1
Show InChI InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1
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17n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227865
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-pi...)
Show SMILES CC(C)(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.38,10.11,t:12|
Show InChI InChI=1S/C26H34F4N4O2/c1-25(2,3)23(35)34-21-4-5-22(34)11-16(10-21)15-33-8-6-19(7-9-33)31-24(36)32-20-13-17(26(28,29)30)12-18(27)14-20/h10,12-14,19,21-22H,4-9,11,15H2,1-3H3,(H2,31,32,36)
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18n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372012
PNG
(CHEMBL404028)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1ccc3cc(OC(F)(F)F)ccc3n1)C2 |w:4.38,8.9,t:10,TLB:1:3:10.34.9:7.5.6|
Show InChI InChI=1S/C26H31F3N4O2/c1-17(34)33-21-3-2-4-22(33)14-18(13-21)16-32-11-9-20(10-12-32)30-25-8-5-19-15-23(35-26(27,28)29)6-7-24(19)31-25/h5-8,13,15,20-22H,2-4,9-12,14,16H2,1H3,(H,30,31)
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18n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372009
PNG
(CHEMBL271636)
Show SMILES COc1cc(F)c2ccc(NC3CCN(CC4=CC5CCCC(C4)N5C(C)=O)CC3)nc2c1 |w:22.22,18.17,t:16,TLB:25:24:16.23.17:19.21.20|
Show InChI InChI=1S/C26H33FN4O2/c1-17(32)31-20-4-3-5-21(31)13-18(12-20)16-30-10-8-19(9-11-30)28-26-7-6-23-24(27)14-22(33-2)15-25(23)29-26/h6-7,12,14-15,19-21H,3-5,8-11,13,16H2,1-2H3,(H,28,29)
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20n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227862
PNG
(1-(1-((8-(cyclopropanecarbonyl)-8-aza-bicyclo[3.2....)
Show SMILES Fc1cc(NC(=O)NC2CCN(CC3=CC4CCC(C3)N4C(=O)C3CC3)CC2)cc(c1)C(F)(F)F |w:18.18,15.14,t:13|
Show InChI InChI=1S/C25H30F4N4O2/c26-18-11-17(25(27,28)29)12-20(13-18)31-24(35)30-19-5-7-32(8-6-19)14-15-9-21-3-4-22(10-15)33(21)23(34)16-1-2-16/h9,11-13,16,19,21-22H,1-8,10,14H2,(H2,30,31,35)
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20n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
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