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Compile Data Set for Download or QSAR

Found 81 hits with Last Name = 'wong' and Initial = 'ak'   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50086880
PNG
(Proteolytic Enzyme inhibitor)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](O)COS([O-])(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C2=O)C(C)C
Show InChI InChI=1S/C45H72N10O16S/c1-22(2)18-30(51-40(62)33(57)21-70-72(67,68)69)38(60)53-36-25(7)71-44(66)35(24(5)6)52-39(61)31(20-26-11-13-27(56)14-12-26)54(8)43(65)32(19-23(3)4)55-34(58)16-15-29(42(55)64)50-37(59)28(49-41(36)63)10-9-17-48-45(46)47/h11-14,22-25,28-36,56-58H,9-10,15-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,60)(H4,46,47,48)(H,67,68,69)/p-1/t25-,28+,29+,30-,31-,32+,33-,34+,35-,36+/m1/s1
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 1n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50086884
PNG
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-((S)-9-oxo-1,8-di...)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c1ccccc21
Show InChI InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1
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 1n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369797
PNG
(CHEMBL1794029)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)C(N)C[C@@H](O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C39H57N5O7/c1-5-25(4)36-38(48)41-18-8-20-51-29-14-10-26(11-15-29)21-30(37(47)44-36)31(40)23-33(45)32-22-27-12-16-28(17-13-27)50-19-7-6-9-34(46)43-35(24(2)3)39(49)42-32/h10-17,24-25,30-33,35-36,45H,5-9,18-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,43,46)(H,44,47)/t25-,30+,31?,32-,33+,35-,36-/m0/s1
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 3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369799
PNG
(CHEMBL1794024)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)C(N)C[C@@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H50N4O6/c1-6-22(2)30-32(41)36-17-10-18-43-25-15-13-24(14-16-25)19-26(31(40)38-30)27(35)21-29(39)28(20-23-11-8-7-9-12-23)37-33(42)44-34(3,4)5/h7-9,11-16,22,26-30,39H,6,10,17-21,35H2,1-5H3,(H,36,41)(H,37,42)(H,38,40)/t22-,26+,27?,28?,29+,30-/m0/s1
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 4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50086886
PNG
(CHEMBL436149 | N-[14-Benzyl-18-(3-guanidino-propyl...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\C(Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O)NC=O |t:24|
Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24?,26-,27-,28+,29+/m1/s1
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 10n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50086883
PNG
(2-{2-[2-(8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-di...)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccccc1)NC[C@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)C(=O)NC(C(C)C)C(N)=O
Show InChI InChI=1S/C38H55N7O8/c1-5-23(4)34(38(52)44-33(22(2)3)35(40)49)45-36(50)28(19-24-10-7-6-8-11-24)41-21-30(46)27-18-25-13-15-26(16-14-25)53-17-9-12-32(48)42-29(20-31(39)47)37(51)43-27/h6-8,10-11,13-16,22-23,27-30,33-34,41,46H,5,9,12,17-21H2,1-4H3,(H2,39,47)(H2,40,49)(H,42,48)(H,43,51)(H,44,52)(H,45,50)/t23?,27-,28?,29-,30-,33?,34?/m0/s1
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 12n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369800
PNG
(CHEMBL1232357)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C37H51N5O7/c1-5-24(4)33-36(46)38-18-8-20-49-28-16-12-26(13-17-28)22-30(35(45)42-33)39-34(44)29-21-25-10-14-27(15-11-25)48-19-7-6-9-31(43)41-32(23(2)3)37(47)40-29/h10-17,23-24,29-30,32-33H,5-9,18-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,47)(H,41,43)(H,42,45)/t24-,29-,30-,32-,33-/m0/s1
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 800n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369798
PNG
(CHEMBL1794028)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C42H63N7O7/c1-10-27(8)36(42(56)47-34(25(4)5)37(43)51)49-40(54)33(23-30-19-15-12-16-20-30)45-38(52)32(22-29-17-13-11-14-18-29)46-41(55)35(26(6)7)48-39(53)31(21-24(2)3)44-28(9)50/h11-20,24-27,31-36H,10,21-23H2,1-9H3,(H2,43,51)(H,44,50)(H,45,52)(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t27-,31+,32+,33+,34+,35+,36+/m1/s1
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 6.00E+4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50066481
PNG
((S)-2-Acetylamino-N-[(5S,11R,14S,17R,19aS)-17-cycl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36+,37+,38-,39+,40+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
50% reduction in myeloperoxidase secretion from human PMNs mediated by 100 nM C5a

J Med Chem 41: 3417-25 (1998)


Article DOI: 10.1021/jm9800651
BindingDB Entry DOI: 10.7270/Q2C828FP
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077479
PNG
((S)-2-Amino-N-[(5S,11S,14S,17R,19aS)-17-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C44H61N11O6/c45-31(23-27-11-3-1-4-12-27)38(56)52-34-17-9-20-48-39(57)33(19-21-49-44(46)47)51-41(59)36(25-29-26-50-32-16-8-7-15-30(29)32)53-40(58)35(24-28-13-5-2-6-14-28)54-42(60)37-18-10-22-55(37)43(34)61/h1,3-4,7-8,11-12,15-16,26,28,31,33-37,50H,2,5-6,9-10,13-14,17-25,45H2,(H,48,57)(H,51,59)(H,52,56)(H,53,58)(H,54,60)(H4,46,47,49)/t31-,33-,34-,35+,36-,37-/m0/s1
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n/an/a>56.2n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077479
PNG
((S)-2-Amino-N-[(5S,11S,14S,17R,19aS)-17-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C44H61N11O6/c45-31(23-27-11-3-1-4-12-27)38(56)52-34-17-9-20-48-39(57)33(19-21-49-44(46)47)51-41(59)36(25-29-26-50-32-16-8-7-15-30(29)32)53-40(58)35(24-28-13-5-2-6-14-28)54-42(60)37-18-10-22-55(37)43(34)61/h1,3-4,7-8,11-12,15-16,26,28,31,33-37,50H,2,5-6,9-10,13-14,17-25,45H2,(H,48,57)(H,51,59)(H,52,56)(H,53,58)(H,54,60)(H4,46,47,49)/t31-,33-,34-,35+,36-,37-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50066483
PNG
((S)-2-Acetylamino-N-[(5S,12S,15S,18R,20aS)-18-cycl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C48H67N11O7/c1-30(60)54-38(26-31-14-4-2-5-15-31)43(62)56-37-20-10-11-23-51-42(61)36(21-12-24-52-48(49)50)55-45(64)40(28-33-29-53-35-19-9-8-18-34(33)35)57-44(63)39(27-32-16-6-3-7-17-32)58-46(65)41-22-13-25-59(41)47(37)66/h2,4-5,8-9,14-15,18-19,29,32,36-41,53H,3,6-7,10-13,16-17,20-28H2,1H3,(H,51,61)(H,54,60)(H,55,64)(H,56,62)(H,57,63)(H,58,65)(H4,49,50,52)/t36-,37-,38-,39+,40-,41-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
50% reduction in myeloperoxidase secretion from human PMNs mediated by 100 nM C5a

J Med Chem 41: 3417-25 (1998)


Article DOI: 10.1021/jm9800651
BindingDB Entry DOI: 10.7270/Q2C828FP
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077493
PNG
(CHEMBL2373542 | H-Lys-Tyr-Lys-His-Ser-Val-Val-Lys-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C111H175N31O23/c1-66(2)94(141-108(162)95(67(3)4)140-105(159)87(64-143)139-104(158)86(57-72-59-120-65-128-72)137-99(153)78(35-15-21-47-114)131-101(155)83(55-70-41-43-73(144)44-42-70)135-96(150)75(117)32-13-19-45-112)107(161)132-79(36-16-22-48-115)98(152)130-77(34-14-20-46-113)97(151)121-50-24-18-40-89(145)124-60-90(146)125-61-91(147)126-62-92(148)127-63-93(149)129-82(53-68-27-7-5-8-28-68)100(154)133-80(37-17-23-49-116)109(163)142-52-26-39-88(142)106(160)138-84(54-69-29-9-6-10-30-69)102(156)136-85(56-71-58-123-76-33-12-11-31-74(71)76)103(157)134-81(110(164)165)38-25-51-122-111(118)119/h5,7-8,11-12,27-28,31,33,41-44,58-59,65-67,69,75,77-88,94-95,123,143-144H,6,9-10,13-26,29-30,32,34-40,45-57,60-64,112-117H2,1-4H3,(H,120,128)(H,121,151)(H,124,145)(H,125,146)(H,126,147)(H,127,148)(H,129,149)(H,130,152)(H,131,155)(H,132,161)(H,133,154)(H,134,157)(H,135,150)(H,136,156)(H,137,153)(H,138,160)(H,139,158)(H,140,159)(H,141,162)(H,164,165)(H4,118,119,122)/t75-,77-,78-,79-,80-,81+,82-,83-,84+,85-,86-,87-,88+,94-,95-/m0/s1
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n/an/a>174n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077493
PNG
(CHEMBL2373542 | H-Lys-Tyr-Lys-His-Ser-Val-Val-Lys-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C111H175N31O23/c1-66(2)94(141-108(162)95(67(3)4)140-105(159)87(64-143)139-104(158)86(57-72-59-120-65-128-72)137-99(153)78(35-15-21-47-114)131-101(155)83(55-70-41-43-73(144)44-42-70)135-96(150)75(117)32-13-19-45-112)107(161)132-79(36-16-22-48-115)98(152)130-77(34-14-20-46-113)97(151)121-50-24-18-40-89(145)124-60-90(146)125-61-91(147)126-62-92(148)127-63-93(149)129-82(53-68-27-7-5-8-28-68)100(154)133-80(37-17-23-49-116)109(163)142-52-26-39-88(142)106(160)138-84(54-69-29-9-6-10-30-69)102(156)136-85(56-71-58-123-76-33-12-11-31-74(71)76)103(157)134-81(110(164)165)38-25-51-122-111(118)119/h5,7-8,11-12,27-28,31,33,41-44,58-59,65-67,69,75,77-88,94-95,123,143-144H,6,9-10,13-26,29-30,32,34-40,45-57,60-64,112-117H2,1-4H3,(H,120,128)(H,121,151)(H,124,145)(H,125,146)(H,126,147)(H,127,148)(H,129,149)(H,130,152)(H,131,155)(H,132,161)(H,133,154)(H,134,157)(H,135,150)(H,136,156)(H,137,153)(H,138,160)(H,139,158)(H,140,159)(H,141,162)(H,164,165)(H4,118,119,122)/t75-,77-,78-,79-,80-,81+,82-,83-,84+,85-,86-,87-,88+,94-,95-/m0/s1
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n/an/a>174n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077485
PNG
((S)-2-Acetylamino-N-[(5S,11S,14S,17R,19aS)-17-cycl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C46H63N11O7/c1-28(58)52-36(24-29-12-4-2-5-13-29)41(60)54-35-18-10-21-49-40(59)34(20-22-50-46(47)48)53-43(62)38(26-31-27-51-33-17-9-8-16-32(31)33)55-42(61)37(25-30-14-6-3-7-15-30)56-44(63)39-19-11-23-57(39)45(35)64/h2,4-5,8-9,12-13,16-17,27,30,34-39,51H,3,6-7,10-11,14-15,18-26H2,1H3,(H,49,59)(H,52,58)(H,53,62)(H,54,60)(H,55,61)(H,56,63)(H4,47,48,50)/t34-,35-,36-,37+,38-,39-/m0/s1
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n/an/a>269n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077485
PNG
((S)-2-Acetylamino-N-[(5S,11S,14S,17R,19aS)-17-cycl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C46H63N11O7/c1-28(58)52-36(24-29-12-4-2-5-13-29)41(60)54-35-18-10-21-49-40(59)34(20-22-50-46(47)48)53-43(62)38(26-31-27-51-33-17-9-8-16-32(31)33)55-42(61)37(25-30-14-6-3-7-15-30)56-44(63)39-19-11-23-57(39)45(35)64/h2,4-5,8-9,12-13,16-17,27,30,34-39,51H,3,6-7,10-11,14-15,18-26H2,1H3,(H,49,59)(H,52,58)(H,53,62)(H,54,60)(H,55,61)(H,56,63)(H4,47,48,50)/t34-,35-,36-,37+,38-,39-/m0/s1
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n/an/a>269n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50066481
PNG
((S)-2-Acetylamino-N-[(5S,11R,14S,17R,19aS)-17-cycl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36+,37+,38-,39+,40+/m1/s1
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n/an/a 280n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
50% reduction in binding of [125I]-C5a to human polymorphonuclear cells (PMNs)

J Med Chem 41: 3417-25 (1998)


Article DOI: 10.1021/jm9800651
BindingDB Entry DOI: 10.7270/Q2C828FP
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077499
PNG
((S)-2-Amino-N-[(5S,12S,15S,18R,20aS)-18-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C45H63N11O6/c46-32(24-28-12-3-1-4-13-28)39(57)53-35-18-9-10-21-49-40(58)34(20-22-50-45(47)48)52-42(60)37(26-30-27-51-33-17-8-7-16-31(30)33)54-41(59)36(25-29-14-5-2-6-15-29)55-43(61)38-19-11-23-56(38)44(35)62/h1,3-4,7-8,12-13,16-17,27,29,32,34-38,51H,2,5-6,9-11,14-15,18-26,46H2,(H,49,58)(H,52,60)(H,53,57)(H,54,59)(H,55,61)(H4,47,48,50)/t32-,34-,35-,36+,37-,38-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077487
PNG
((S)-2-Amino-N-[(5S,10S,13S,16R,18aS)-16-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C43H59N11O6/c44-30(22-26-10-3-1-4-11-26)37(55)51-33-18-19-47-38(56)32(17-20-48-43(45)46)50-40(58)35(24-28-25-49-31-15-8-7-14-29(28)31)52-39(57)34(23-27-12-5-2-6-13-27)53-41(59)36-16-9-21-54(36)42(33)60/h1,3-4,7-8,10-11,14-15,25,27,30,32-36,49H,2,5-6,9,12-13,16-24,44H2,(H,47,56)(H,50,58)(H,51,55)(H,52,57)(H,53,59)(H4,45,46,48)/t30-,32-,33-,34+,35-,36-/m0/s1
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n/an/a>309n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077487
PNG
((S)-2-Amino-N-[(5S,10S,13S,16R,18aS)-16-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C43H59N11O6/c44-30(22-26-10-3-1-4-11-26)37(55)51-33-18-19-47-38(56)32(17-20-48-43(45)46)50-40(58)35(24-28-25-49-31-15-8-7-14-29(28)31)52-39(57)34(23-27-12-5-2-6-13-27)53-41(59)36-16-9-21-54(36)42(33)60/h1,3-4,7-8,10-11,14-15,25,27,30,32-36,49H,2,5-6,9,12-13,16-24,44H2,(H,47,56)(H,50,58)(H,51,55)(H,52,57)(H,53,59)(H4,45,46,48)/t30-,32-,33-,34+,35-,36-/m0/s1
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n/an/a>309n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077499
PNG
((S)-2-Amino-N-[(5S,12S,15S,18R,20aS)-18-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C45H63N11O6/c46-32(24-28-12-3-1-4-13-28)39(57)53-35-18-9-10-21-49-40(58)34(20-22-50-45(47)48)52-42(60)37(26-30-27-51-33-17-8-7-16-31(30)33)54-41(59)36(25-29-14-5-2-6-15-29)55-43(61)38-19-11-23-56(38)44(35)62/h1,3-4,7-8,12-13,16-17,27,29,32,34-38,51H,2,5-6,9-11,14-15,18-26,46H2,(H,49,58)(H,52,60)(H,53,57)(H,54,59)(H,55,61)(H4,47,48,50)/t32-,34-,35-,36+,37-,38-/m0/s1
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n/an/a>331n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50066478
PNG
((S)-1-[(S)-6-Amino-2-((S)-2-methylamino-3-phenyl-p...)
Show SMILES CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C47H70N12O6/c1-52-37(26-30-14-4-2-5-15-30)42(61)56-36(20-10-11-23-48)46(65)59-25-13-22-40(59)45(64)58-38(27-31-16-6-3-7-17-31)43(62)57-39(28-32-29-54-34-19-9-8-18-33(32)34)44(63)55-35(41(49)60)21-12-24-53-47(50)51/h2,4-5,8-9,14-15,18-19,29,31,35-40,52,54H,3,6-7,10-13,16-17,20-28,48H2,1H3,(H2,49,60)(H,55,63)(H,56,61)(H,57,62)(H,58,64)(H4,50,51,53)/t35-,36+,37+,38-,39+,40+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
50% reduction in myeloperoxidase secretion from human PMNs mediated by 100 nM C5a

J Med Chem 41: 3417-25 (1998)


Article DOI: 10.1021/jm9800651
BindingDB Entry DOI: 10.7270/Q2C828FP
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50066479
PNG
((S)-2-[(S)-2-[(R)-2-({(S)-1-[(S)-6-Amino-2-((S)-2-...)
Show SMILES CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C47H69N11O7/c1-51-37(26-30-14-4-2-5-15-30)41(59)54-35(20-10-11-23-48)45(63)58-25-13-22-40(58)44(62)57-38(27-31-16-6-3-7-17-31)42(60)56-39(28-32-29-53-34-19-9-8-18-33(32)34)43(61)55-36(46(64)65)21-12-24-52-47(49)50/h2,4-5,8-9,14-15,18-19,29,31,35-40,51,53H,3,6-7,10-13,16-17,20-28,48H2,1H3,(H,54,59)(H,55,61)(H,56,60)(H,57,62)(H,64,65)(H4,49,50,52)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
50% reduction in myeloperoxidase secretion from human PMNs mediated by 100 nM C5a

J Med Chem 41: 3417-25 (1998)


Article DOI: 10.1021/jm9800651
BindingDB Entry DOI: 10.7270/Q2C828FP
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077504
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-2-((S)-2-Acetylam...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:4.4,41.43,wD:26.28,30.31,8.16,55.59,(11.3,-1.69,;9.87,-2.24,;9.64,-3.76,;8.19,-4.31,;7.97,-5.82,;6.54,-6.38,;5.34,-5.42,;5.49,-3.49,;3.59,-6.24,;3.44,-8.17,;5.02,-9.27,;4.86,-11.2,;6.46,-12.3,;8.19,-11.47,;8.36,-9.55,;6.77,-8.44,;2,-5.14,;.26,-5.97,;-1.33,-4.86,;.1,-7.89,;9.16,-6.79,;8.92,-8.29,;10.59,-6.23,;10.97,-4.76,;12.52,-4.66,;13.07,-6.09,;11.87,-7.07,;13.19,-7.82,;14.52,-7.07,;13.19,-9.35,;14.52,-10.12,;15.8,-9.27,;17.16,-9.97,;17.52,-11.47,;18.1,-10.36,;19.75,-9.65,;19.38,-8.14,;18.76,-9.32,;15.27,-11.42,;16.8,-11.42,;14.49,-12.75,;15.58,-13.83,;17.06,-13.44,;18.15,-14.53,;17.73,-16,;19.28,-16.75,;20.36,-15.65,;21.89,-15.75,;22.74,-14.47,;22.04,-13.09,;20.5,-13,;19.66,-14.3,;15.18,-15.32,;13.98,-15.63,;16.25,-16.41,;15.85,-17.88,;17.37,-18.03,;18,-19.43,;19.53,-19.6,;20.13,-21,;21.66,-21.16,;22.55,-19.93,;22.28,-22.56,;14.95,-19.11,;15.58,-20.51,;13.44,-18.96,)|
Show InChI InChI=1S/C48H68N10O8/c1-3-4-20-36(54-42(60)38(53-30(2)59)26-31-15-7-5-8-16-31)46(64)58-25-14-23-41(58)45(63)57-39(27-32-17-9-6-10-18-32)43(61)56-40(28-33-29-52-35-21-12-11-19-34(33)35)44(62)55-37(47(65)66)22-13-24-51-48(49)50/h5,7-8,11-12,15-16,19,21,29,32,36-41,52H,3-4,6,9-10,13-14,17-18,20,22-28H2,1-2H3,(H,53,59)(H,54,60)(H,55,62)(H,56,61)(H,57,63)(H,65,66)(H4,49,50,51)/t36-,37+,38-,39+,40-,41+/m0/s1
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n/an/a 794n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077497
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-2-((S)-2-Acetylam...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:15.15,41.43,4.3,wD:26.28,30.31,55.59,(2.04,-11.41,;1.75,-9.5,;-.02,-8.8,;3.26,-8.31,;2.97,-6.41,;1.18,-5.71,;.91,-3.8,;2.4,-2.62,;2.12,-.71,;.31,,;-1.17,-1.2,;-.9,-3.09,;4.47,-5.22,;6.26,-5.9,;4.64,-3.3,;6.4,-2.47,;6.56,-.56,;8.32,.27,;8.48,2.18,;10.24,3.01,;7.98,-3.59,;7.78,-5.22,;9.4,-3.04,;9.78,-1.57,;11.32,-1.48,;11.87,-2.9,;10.67,-3.87,;11.99,-4.62,;13.29,-3.87,;11.99,-6.14,;13.29,-6.91,;14.58,-6.06,;15.93,-6.76,;17.52,-6.11,;18.15,-4.94,;18.52,-6.44,;16.88,-7.15,;16.3,-8.23,;14.04,-8.21,;15.58,-8.21,;13.29,-9.53,;14.36,-10.6,;15.83,-10.22,;16.93,-11.3,;16.5,-12.77,;18.05,-13.5,;19.12,-12.42,;20.64,-12.52,;21.49,-11.24,;20.79,-9.85,;19.27,-9.78,;18.42,-11.07,;13.96,-12.08,;12.77,-12.39,;15.03,-13.16,;14.63,-14.63,;16.15,-14.78,;16.78,-16.18,;18.3,-16.34,;18.89,-17.74,;20.41,-17.9,;21.31,-16.67,;21.04,-19.29,;13.74,-15.85,;14.36,-17.25,;12.24,-15.71,)|
Show InChI InChI=1S/C47H67N11O8/c1-29(59)53-37(25-30-13-4-2-5-14-30)41(60)54-35(19-10-22-48)45(64)58-24-12-21-40(58)44(63)57-38(26-31-15-6-3-7-16-31)42(61)56-39(27-32-28-52-34-18-9-8-17-33(32)34)43(62)55-36(46(65)66)20-11-23-51-47(49)50/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27,48H2,1H3,(H,53,59)(H,54,60)(H,55,62)(H,56,61)(H,57,63)(H,65,66)(H4,49,50,51)/t35-,36+,37-,38+,39-,40+/m0/s1
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n/an/a 800n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077502
PNG
(CHEMBL2373550 | H-Lys-Tyr-Lys-His-Ser-Val-Val-Lys-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:54.55,7.9,23.29,70.71,124.128,86.87,44.46,wD:109.113,3.3,13.20,97.99,61.62,32.42,113.116,138.144,(7.23,-10.13,;8.57,-9.34,;9.92,-10.13,;8.57,-7.78,;7.34,-6.88,;6.23,-6.88,;6.25,-8.45,;4.95,-6.01,;4.95,-4.44,;6.29,-3.67,;3.72,-6.9,;2.6,-6.92,;2.62,-5.35,;1.33,-7.78,;1.33,-9.34,;2.67,-10.13,;4.15,-9.63,;5.07,-10.88,;4.17,-12.14,;2.69,-11.67,;.1,-6.88,;-1.01,-6.88,;-1,-8.45,;-2.31,-6.01,;-2.3,-4.44,;-.96,-3.67,;-.96,-2.11,;.39,-1.34,;.39,.22,;-3.53,-6.9,;-4.65,-6.92,;-4.63,-5.35,;-5.92,-7.78,;-5.92,-9.34,;-4.58,-10.13,;-3.24,-9.34,;-1.9,-10.13,;-1.9,-11.67,;-.55,-12.45,;-3.24,-12.45,;-4.58,-11.67,;-7.16,-6.88,;-8.26,-6.88,;-8.25,-8.45,;-9.55,-6.01,;-10.78,-6.9,;-9.55,-4.44,;-8.21,-3.67,;-8.21,-2.11,;-6.87,-1.34,;-6.87,.22,;9.86,-6.92,;9.87,-5.35,;10.98,-6.9,;12.2,-6.01,;12.2,-4.44,;13.55,-3.67,;10.86,-3.66,;13.48,-6.88,;13.48,-8.45,;14.6,-6.88,;15.81,-7.78,;15.81,-9.34,;17.17,-10.13,;17.17,-11.67,;18.5,-12.45,;18.5,-14,;17.11,-6.92,;17.11,-5.35,;18.22,-6.9,;19.44,-6.01,;19.44,-4.44,;20.8,-3.67,;20.8,-2.11,;22.14,-1.34,;22.14,.22,;20.74,-6.88,;20.74,-8.45,;22.1,-6.14,;23.69,-5.24,;25.28,-6.14,;26.87,-5.22,;28.46,-6.14,;30.05,-5.22,;30.05,-3.38,;31.32,-5.95,;32.58,-5.22,;32.58,-3.77,;33.83,-3.04,;35.1,-3.77,;36.36,-3.04,;36.36,-1.57,;35.1,-.86,;33.83,-1.57,;33.83,-5.95,;33.83,-7.4,;35.1,-5.22,;35.82,-6.48,;35.09,-7.73,;35.82,-9,;35.09,-10.26,;35.8,-11.51,;35.08,-12.77,;37.08,-7.21,;37.07,-8.66,;38.33,-6.48,;38.69,-5.07,;40.16,-5,;40.68,-6.36,;39.56,-7.28,;40.81,-8,;42.07,-7.28,;40.81,-9.45,;42.07,-10.19,;43.28,-9.39,;44.58,-10.04,;46.1,-9.42,;46.71,-8.31,;47.06,-9.72,;45.47,-10.42,;44.93,-11.46,;42.78,-11.42,;44.24,-11.42,;42.05,-12.69,;43.08,-13.72,;44.49,-13.35,;45.52,-14.38,;45.13,-15.79,;46.59,-16.48,;47.62,-15.45,;49.08,-15.54,;49.89,-14.33,;49.21,-13.01,;47.76,-12.92,;46.97,-14.16,;42.7,-15.13,;41.56,-15.43,;43.72,-16.17,;43.35,-17.57,;44.78,-17.73,;45.39,-19.06,;46.83,-19.22,;47.42,-20.54,;48.87,-20.69,;49.72,-19.52,;49.46,-22.03,;42.49,-18.75,;43.08,-20.08,;41.04,-18.59,)|
Show InChI InChI=1S/C103H163N27O19/c1-62(2)86(129-100(146)87(63(3)4)128-97(143)83(60-131)127-96(142)82(57-68-59-112-61-116-68)125-91(137)74(35-15-21-47-106)119-93(139)79(55-66-41-43-69(132)44-42-66)123-88(134)71(109)32-13-19-45-104)99(145)120-75(36-16-22-48-107)90(136)118-73(34-14-20-46-105)89(135)113-50-24-18-40-85(133)117-78(53-64-27-7-5-8-28-64)92(138)121-76(37-17-23-49-108)101(147)130-52-26-39-84(130)98(144)126-80(54-65-29-9-6-10-30-65)94(140)124-81(56-67-58-115-72-33-12-11-31-70(67)72)95(141)122-77(102(148)149)38-25-51-114-103(110)111/h5,7-8,11-12,27-28,31,33,41-44,58-59,61-63,65,71,73-84,86-87,115,131-132H,6,9-10,13-26,29-30,32,34-40,45-57,60,104-109H2,1-4H3,(H,112,116)(H,113,135)(H,117,133)(H,118,136)(H,119,139)(H,120,145)(H,121,138)(H,122,141)(H,123,134)(H,124,140)(H,125,137)(H,126,144)(H,127,142)(H,128,143)(H,129,146)(H,148,149)(H4,110,111,114)/t71-,73-,74-,75-,76-,77+,78-,79-,80+,81-,82-,83-,84+,86-,87-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077502
PNG
(CHEMBL2373550 | H-Lys-Tyr-Lys-His-Ser-Val-Val-Lys-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:54.55,7.9,23.29,70.71,124.128,86.87,44.46,wD:109.113,3.3,13.20,97.99,61.62,32.42,113.116,138.144,(7.23,-10.13,;8.57,-9.34,;9.92,-10.13,;8.57,-7.78,;7.34,-6.88,;6.23,-6.88,;6.25,-8.45,;4.95,-6.01,;4.95,-4.44,;6.29,-3.67,;3.72,-6.9,;2.6,-6.92,;2.62,-5.35,;1.33,-7.78,;1.33,-9.34,;2.67,-10.13,;4.15,-9.63,;5.07,-10.88,;4.17,-12.14,;2.69,-11.67,;.1,-6.88,;-1.01,-6.88,;-1,-8.45,;-2.31,-6.01,;-2.3,-4.44,;-.96,-3.67,;-.96,-2.11,;.39,-1.34,;.39,.22,;-3.53,-6.9,;-4.65,-6.92,;-4.63,-5.35,;-5.92,-7.78,;-5.92,-9.34,;-4.58,-10.13,;-3.24,-9.34,;-1.9,-10.13,;-1.9,-11.67,;-.55,-12.45,;-3.24,-12.45,;-4.58,-11.67,;-7.16,-6.88,;-8.26,-6.88,;-8.25,-8.45,;-9.55,-6.01,;-10.78,-6.9,;-9.55,-4.44,;-8.21,-3.67,;-8.21,-2.11,;-6.87,-1.34,;-6.87,.22,;9.86,-6.92,;9.87,-5.35,;10.98,-6.9,;12.2,-6.01,;12.2,-4.44,;13.55,-3.67,;10.86,-3.66,;13.48,-6.88,;13.48,-8.45,;14.6,-6.88,;15.81,-7.78,;15.81,-9.34,;17.17,-10.13,;17.17,-11.67,;18.5,-12.45,;18.5,-14,;17.11,-6.92,;17.11,-5.35,;18.22,-6.9,;19.44,-6.01,;19.44,-4.44,;20.8,-3.67,;20.8,-2.11,;22.14,-1.34,;22.14,.22,;20.74,-6.88,;20.74,-8.45,;22.1,-6.14,;23.69,-5.24,;25.28,-6.14,;26.87,-5.22,;28.46,-6.14,;30.05,-5.22,;30.05,-3.38,;31.32,-5.95,;32.58,-5.22,;32.58,-3.77,;33.83,-3.04,;35.1,-3.77,;36.36,-3.04,;36.36,-1.57,;35.1,-.86,;33.83,-1.57,;33.83,-5.95,;33.83,-7.4,;35.1,-5.22,;35.82,-6.48,;35.09,-7.73,;35.82,-9,;35.09,-10.26,;35.8,-11.51,;35.08,-12.77,;37.08,-7.21,;37.07,-8.66,;38.33,-6.48,;38.69,-5.07,;40.16,-5,;40.68,-6.36,;39.56,-7.28,;40.81,-8,;42.07,-7.28,;40.81,-9.45,;42.07,-10.19,;43.28,-9.39,;44.58,-10.04,;46.1,-9.42,;46.71,-8.31,;47.06,-9.72,;45.47,-10.42,;44.93,-11.46,;42.78,-11.42,;44.24,-11.42,;42.05,-12.69,;43.08,-13.72,;44.49,-13.35,;45.52,-14.38,;45.13,-15.79,;46.59,-16.48,;47.62,-15.45,;49.08,-15.54,;49.89,-14.33,;49.21,-13.01,;47.76,-12.92,;46.97,-14.16,;42.7,-15.13,;41.56,-15.43,;43.72,-16.17,;43.35,-17.57,;44.78,-17.73,;45.39,-19.06,;46.83,-19.22,;47.42,-20.54,;48.87,-20.69,;49.72,-19.52,;49.46,-22.03,;42.49,-18.75,;43.08,-20.08,;41.04,-18.59,)|
Show InChI InChI=1S/C103H163N27O19/c1-62(2)86(129-100(146)87(63(3)4)128-97(143)83(60-131)127-96(142)82(57-68-59-112-61-116-68)125-91(137)74(35-15-21-47-106)119-93(139)79(55-66-41-43-69(132)44-42-66)123-88(134)71(109)32-13-19-45-104)99(145)120-75(36-16-22-48-107)90(136)118-73(34-14-20-46-105)89(135)113-50-24-18-40-85(133)117-78(53-64-27-7-5-8-28-64)92(138)121-76(37-17-23-49-108)101(147)130-52-26-39-84(130)98(144)126-80(54-65-29-9-6-10-30-65)94(140)124-81(56-67-58-115-72-33-12-11-31-70(67)72)95(141)122-77(102(148)149)38-25-51-114-103(110)111/h5,7-8,11-12,27-28,31,33,41-44,58-59,61-63,65,71,73-84,86-87,115,131-132H,6,9-10,13-26,29-30,32,34-40,45-57,60,104-109H2,1-4H3,(H,112,116)(H,113,135)(H,117,133)(H,118,136)(H,119,139)(H,120,145)(H,121,138)(H,122,141)(H,123,134)(H,124,140)(H,125,137)(H,126,144)(H,127,142)(H,128,143)(H,129,146)(H,148,149)(H4,110,111,114)/t71-,73-,74-,75-,76-,77+,78-,79-,80+,81-,82-,83-,84+,86-,87-/m0/s1
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n/an/a 1.23E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50066482
PNG
((S)-2-[(S)-2-[(S)-2-({(S)-1-[(S)-6-Amino-2-((S)-2-...)
Show SMILES CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C47H69N11O7/c1-51-37(26-30-14-4-2-5-15-30)41(59)54-35(20-10-11-23-48)45(63)58-25-13-22-40(58)44(62)57-38(27-31-16-6-3-7-17-31)42(60)56-39(28-32-29-53-34-19-9-8-18-33(32)34)43(61)55-36(46(64)65)21-12-24-52-47(49)50/h2,4-5,8-9,14-15,18-19,29,31,35-40,51,53H,3,6-7,10-13,16-17,20-28,48H2,1H3,(H,54,59)(H,55,61)(H,56,60)(H,57,62)(H,64,65)(H4,49,50,52)/t35-,36-,37-,38-,39-,40-/m0/s1
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PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
50% reduction in binding of [125I]-C5a to human polymorphonuclear cells (PMNs)

J Med Chem 41: 3417-25 (1998)


Article DOI: 10.1021/jm9800651
BindingDB Entry DOI: 10.7270/Q2C828FP
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077482
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-6-Amino-2-((S)-2-...)
Show SMILES CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:40.42,2.2,wD:25.27,13.13,29.30,54.58,(.4,-4.76,;1.74,-5.54,;3.07,-4.77,;3.07,-3.23,;4.4,-2.46,;5.73,-3.23,;7.06,-2.46,;7.06,-.92,;5.73,-.15,;4.4,-.92,;4.4,-5.54,;4.4,-7.08,;5.73,-4.77,;6.5,-6.1,;5.73,-7.43,;6.5,-8.76,;5.73,-10.1,;6.5,-11.44,;5.73,-12.77,;7.83,-6.87,;7.82,-8.41,;9.15,-6.1,;9.55,-4.61,;11.09,-4.53,;11.65,-5.96,;10.45,-6.94,;11.78,-7.71,;13.11,-6.94,;11.78,-9.25,;13.11,-10.03,;14.41,-9.18,;15.77,-9.88,;16.14,-11.38,;16.72,-10.26,;18.38,-9.53,;18.03,-8.04,;17.38,-9.21,;13.87,-11.35,;15.41,-11.35,;13.1,-12.68,;14.18,-13.76,;15.68,-13.36,;16.77,-14.46,;16.35,-15.96,;17.91,-16.7,;18.99,-15.61,;20.55,-15.7,;21.4,-14.41,;20.7,-13.01,;19.15,-12.94,;18.31,-14.23,;13.78,-15.26,;12.57,-15.58,;14.86,-16.35,;14.46,-17.85,;16,-18.01,;16.63,-19.41,;18.15,-19.58,;18.78,-20.99,;20.32,-21.16,;21.21,-19.9,;20.93,-22.56,;13.55,-19.09,;14.18,-20.5,;12.03,-18.92,)|
Show InChI InChI=1S/C47H69N11O7/c1-51-37(26-30-14-4-2-5-15-30)41(59)54-35(20-10-11-23-48)45(63)58-25-13-22-40(58)44(62)57-38(27-31-16-6-3-7-17-31)42(60)56-39(28-32-29-53-34-19-9-8-18-33(32)34)43(61)55-36(46(64)65)21-12-24-52-47(49)50/h2,4-5,8-9,14-15,18-19,29,31,35-40,51,53H,3,6-7,10-13,16-17,20-28,48H2,1H3,(H,54,59)(H,55,61)(H,56,60)(H,57,62)(H,64,65)(H4,49,50,52)/t35-,36+,37-,38+,39-,40+/m0/s1
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n/an/a 1.95E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077486
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-6-Amino-2-((S)-2-...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:39.41,9.9,wD:24.26,5.5,28.29,53.57,(5.65,-12.11,;6.42,-10.78,;5.65,-9.45,;6.42,-8.12,;5.65,-6.78,;6.42,-5.46,;5.65,-4.13,;4.32,-4.9,;4.32,-6.43,;2.99,-4.13,;1.66,-4.9,;2.99,-2.59,;4.32,-1.82,;4.32,-.28,;5.67,.49,;6.99,-.28,;6.99,-1.82,;5.67,-2.59,;7.75,-6.22,;7.75,-7.76,;9.08,-5.46,;9.47,-3.97,;11.01,-3.88,;11.57,-5.32,;10.37,-6.29,;11.69,-7.06,;13.03,-6.29,;11.69,-8.6,;13.03,-9.37,;14.32,-8.52,;15.69,-9.22,;17.3,-8.56,;17.94,-7.39,;18.3,-8.89,;16.63,-9.61,;16.05,-10.72,;13.79,-10.69,;15.33,-10.69,;13.01,-12.01,;14.11,-13.11,;15.6,-12.71,;16.68,-13.81,;16.27,-15.3,;17.82,-16.04,;18.91,-14.95,;20.45,-15.04,;21.29,-13.74,;20.59,-12.36,;19.06,-12.27,;18.22,-13.58,;13.69,-14.6,;12.5,-14.92,;14.78,-15.7,;14.37,-17.18,;15.91,-17.35,;16.54,-18.75,;18.07,-18.92,;18.68,-20.31,;20.22,-20.48,;21.12,-19.24,;20.84,-21.89,;13.48,-18.43,;14.09,-19.83,;11.94,-18.26,)|
Show InChI InChI=1S/C46H67N11O7/c47-22-10-9-19-35(53-40(58)33(48)25-29-13-3-1-4-14-29)44(62)57-24-12-21-39(57)43(61)56-37(26-30-15-5-2-6-16-30)41(59)55-38(27-31-28-52-34-18-8-7-17-32(31)34)42(60)54-36(45(63)64)20-11-23-51-46(49)50/h1,3-4,7-8,13-14,17-18,28,30,33,35-39,52H,2,5-6,9-12,15-16,19-27,47-48H2,(H,53,58)(H,54,60)(H,55,59)(H,56,61)(H,63,64)(H4,49,50,51)/t33-,35-,36+,37+,38-,39+/m0/s1
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n/an/a 1.95E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077482
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-6-Amino-2-((S)-2-...)
Show SMILES CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:40.42,2.2,wD:25.27,13.13,29.30,54.58,(.4,-4.76,;1.74,-5.54,;3.07,-4.77,;3.07,-3.23,;4.4,-2.46,;5.73,-3.23,;7.06,-2.46,;7.06,-.92,;5.73,-.15,;4.4,-.92,;4.4,-5.54,;4.4,-7.08,;5.73,-4.77,;6.5,-6.1,;5.73,-7.43,;6.5,-8.76,;5.73,-10.1,;6.5,-11.44,;5.73,-12.77,;7.83,-6.87,;7.82,-8.41,;9.15,-6.1,;9.55,-4.61,;11.09,-4.53,;11.65,-5.96,;10.45,-6.94,;11.78,-7.71,;13.11,-6.94,;11.78,-9.25,;13.11,-10.03,;14.41,-9.18,;15.77,-9.88,;16.14,-11.38,;16.72,-10.26,;18.38,-9.53,;18.03,-8.04,;17.38,-9.21,;13.87,-11.35,;15.41,-11.35,;13.1,-12.68,;14.18,-13.76,;15.68,-13.36,;16.77,-14.46,;16.35,-15.96,;17.91,-16.7,;18.99,-15.61,;20.55,-15.7,;21.4,-14.41,;20.7,-13.01,;19.15,-12.94,;18.31,-14.23,;13.78,-15.26,;12.57,-15.58,;14.86,-16.35,;14.46,-17.85,;16,-18.01,;16.63,-19.41,;18.15,-19.58,;18.78,-20.99,;20.32,-21.16,;21.21,-19.9,;20.93,-22.56,;13.55,-19.09,;14.18,-20.5,;12.03,-18.92,)|
Show InChI InChI=1S/C47H69N11O7/c1-51-37(26-30-14-4-2-5-15-30)41(59)54-35(20-10-11-23-48)45(63)58-25-13-22-40(58)44(62)57-38(27-31-16-6-3-7-17-31)42(60)56-39(28-32-29-53-34-19-9-8-18-33(32)34)43(61)55-36(46(64)65)21-12-24-52-47(49)50/h2,4-5,8-9,14-15,18-19,29,31,35-40,51,53H,3,6-7,10-13,16-17,20-28,48H2,1H3,(H,54,59)(H,55,61)(H,56,60)(H,57,62)(H,64,65)(H4,49,50,52)/t35-,36+,37-,38+,39-,40+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077486
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-6-Amino-2-((S)-2-...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:39.41,9.9,wD:24.26,5.5,28.29,53.57,(5.65,-12.11,;6.42,-10.78,;5.65,-9.45,;6.42,-8.12,;5.65,-6.78,;6.42,-5.46,;5.65,-4.13,;4.32,-4.9,;4.32,-6.43,;2.99,-4.13,;1.66,-4.9,;2.99,-2.59,;4.32,-1.82,;4.32,-.28,;5.67,.49,;6.99,-.28,;6.99,-1.82,;5.67,-2.59,;7.75,-6.22,;7.75,-7.76,;9.08,-5.46,;9.47,-3.97,;11.01,-3.88,;11.57,-5.32,;10.37,-6.29,;11.69,-7.06,;13.03,-6.29,;11.69,-8.6,;13.03,-9.37,;14.32,-8.52,;15.69,-9.22,;17.3,-8.56,;17.94,-7.39,;18.3,-8.89,;16.63,-9.61,;16.05,-10.72,;13.79,-10.69,;15.33,-10.69,;13.01,-12.01,;14.11,-13.11,;15.6,-12.71,;16.68,-13.81,;16.27,-15.3,;17.82,-16.04,;18.91,-14.95,;20.45,-15.04,;21.29,-13.74,;20.59,-12.36,;19.06,-12.27,;18.22,-13.58,;13.69,-14.6,;12.5,-14.92,;14.78,-15.7,;14.37,-17.18,;15.91,-17.35,;16.54,-18.75,;18.07,-18.92,;18.68,-20.31,;20.22,-20.48,;21.12,-19.24,;20.84,-21.89,;13.48,-18.43,;14.09,-19.83,;11.94,-18.26,)|
Show InChI InChI=1S/C46H67N11O7/c47-22-10-9-19-35(53-40(58)33(48)25-29-13-3-1-4-14-29)44(62)57-24-12-21-39(57)43(61)56-37(26-30-15-5-2-6-16-30)41(59)55-38(27-31-28-52-34-18-8-7-17-32(31)34)42(60)54-36(45(63)64)20-11-23-51-46(49)50/h1,3-4,7-8,13-14,17-18,28,30,33,35-39,52H,2,5-6,9-12,15-16,19-27,47-48H2,(H,53,58)(H,54,60)(H,55,59)(H,56,61)(H,63,64)(H4,49,50,51)/t33-,35-,36+,37+,38-,39+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077500
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-2-((S)-2-Acetylam...)
Show SMILES NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:10.9,48.50,wD:33.35,21.21,37.38,62.66,5.5,(3.72,-11.7,;3.72,-10.16,;2.39,-9.39,;2.39,-7.85,;1.06,-7.07,;1.06,-5.53,;-.27,-4.76,;2.4,-4.76,;2.39,-3.23,;3.74,-5.54,;5.07,-4.77,;5.07,-3.23,;6.4,-2.46,;6.4,-.92,;7.73,-.15,;9.06,-.92,;9.06,-2.46,;7.73,-3.23,;6.4,-5.54,;6.4,-7.08,;7.73,-4.77,;8.5,-6.1,;7.73,-7.43,;8.5,-8.76,;7.73,-10.09,;8.5,-11.43,;7.73,-12.76,;9.83,-6.87,;9.82,-8.41,;11.15,-6.1,;11.55,-4.6,;13.09,-4.53,;13.65,-5.96,;12.44,-6.94,;13.77,-7.71,;15.1,-6.94,;13.77,-9.25,;15.1,-10.02,;16.4,-9.17,;17.76,-9.87,;18.14,-11.37,;18.7,-10.25,;20.38,-9.53,;20.02,-8.03,;19.37,-9.2,;15.87,-11.34,;17.41,-11.34,;15.1,-12.67,;16.18,-13.75,;17.67,-13.35,;18.77,-14.45,;18.35,-15.94,;19.9,-16.69,;20.98,-15.59,;22.54,-15.69,;23.39,-14.4,;22.69,-13,;21.14,-12.93,;20.3,-14.22,;15.78,-15.24,;14.57,-15.57,;16.85,-16.34,;16.46,-17.83,;17.99,-18,;18.62,-19.4,;20.14,-19.56,;20.77,-20.98,;22.31,-21.14,;23.2,-19.89,;22.92,-22.55,;15.55,-19.07,;16.18,-20.49,;14.02,-18.91,)|
Show InChI InChI=1S/C52H79N13O8/c53-25-11-9-20-37(55)45(66)62-41(29-33-15-3-1-4-16-33)46(67)60-39(22-10-12-26-54)50(71)65-28-14-24-44(65)49(70)64-42(30-34-17-5-2-6-18-34)47(68)63-43(31-35-32-59-38-21-8-7-19-36(35)38)48(69)61-40(51(72)73)23-13-27-58-52(56)57/h1,3-4,7-8,15-16,19,21,32,34,37,39-44,59H,2,5-6,9-14,17-18,20,22-31,53-55H2,(H,60,67)(H,61,69)(H,62,66)(H,63,68)(H,64,70)(H,72,73)(H4,56,57,58)/t37-,39-,40+,41-,42+,43-,44+/m0/s1
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n/an/a 2.63E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077483
PNG
((R)-2-[(S)-2-{(R)-2-[((R)-1-{(S)-6-Amino-2-[(S)-2-...)
Show SMILES CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |wU:40.42,54.58,2.2,wD:25.27,13.13,29.30,(.4,-4.76,;1.74,-5.54,;3.07,-4.77,;3.07,-3.23,;4.4,-2.46,;5.73,-3.23,;7.06,-2.46,;7.06,-.92,;5.73,-.15,;4.4,-.92,;4.4,-5.54,;4.4,-7.08,;5.73,-4.77,;6.5,-6.1,;5.73,-7.43,;6.5,-8.76,;5.73,-10.1,;6.5,-11.44,;5.73,-12.77,;7.83,-6.87,;7.82,-8.41,;9.15,-6.1,;9.55,-4.61,;11.09,-4.53,;11.65,-5.96,;10.45,-6.94,;11.78,-7.71,;13.11,-6.94,;11.78,-9.25,;13.11,-10.03,;14.41,-9.18,;15.77,-9.88,;16.14,-11.38,;16.72,-10.26,;18.38,-9.53,;18.03,-8.04,;17.38,-9.21,;13.87,-11.35,;15.41,-11.35,;13.1,-12.68,;14.18,-13.76,;15.68,-13.36,;16.77,-14.46,;16.35,-15.96,;17.91,-16.7,;18.99,-15.61,;20.55,-15.7,;21.4,-14.41,;20.7,-13.01,;19.15,-12.94,;18.31,-14.23,;13.78,-15.26,;12.57,-15.58,;14.86,-16.35,;14.46,-17.85,;16,-18.01,;16.63,-19.41,;18.15,-19.58,;18.78,-20.99,;20.32,-21.16,;21.21,-19.9,;20.93,-22.56,;13.55,-19.09,;14.18,-20.5,;12.03,-18.92,)|
Show InChI InChI=1S/C47H69N11O7/c1-51-37(26-30-14-4-2-5-15-30)41(59)54-35(20-10-11-23-48)45(63)58-25-13-22-40(58)44(62)57-38(27-31-16-6-3-7-17-31)42(60)56-39(28-32-29-53-34-19-9-8-18-33(32)34)43(61)55-36(46(64)65)21-12-24-52-47(49)50/h2,4-5,8-9,14-15,18-19,29,31,35-40,51,53H,3,6-7,10-13,16-17,20-28,48H2,1H3,(H,54,59)(H,55,61)(H,56,60)(H,57,62)(H,64,65)(H4,49,50,52)/t35-,36-,37-,38+,39-,40+/m0/s1
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n/an/a 2.63E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077489
PNG
(CHEMBL410692 | N-{3-[(5S,8S,11R,14S,17R,19aS)-8-Be...)
Show SMILES CN1[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCNC(N)=N)C1=O
Show InChI InChI=1S/C52H65N11O6/c1-62-45(27-33-16-6-3-7-17-33)49(67)61-43(29-35-31-57-39-21-11-9-19-37(35)39)51(69)63-25-13-23-44(63)48(66)60-41(26-32-14-4-2-5-15-32)46(64)59-42(28-34-30-56-38-20-10-8-18-36(34)38)47(65)58-40(50(62)68)22-12-24-55-52(53)54/h3,6-11,16-21,30-32,40-45,56-57H,2,4-5,12-15,22-29H2,1H3,(H,58,65)(H,59,64)(H,60,66)(H,61,67)(H4,53,54,55)/t40-,41-,42+,43+,44+,45+/m1/s1
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n/an/a 2.95E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077489
PNG
(CHEMBL410692 | N-{3-[(5S,8S,11R,14S,17R,19aS)-8-Be...)
Show SMILES CN1[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCNC(N)=N)C1=O
Show InChI InChI=1S/C52H65N11O6/c1-62-45(27-33-16-6-3-7-17-33)49(67)61-43(29-35-31-57-39-21-11-9-19-37(35)39)51(69)63-25-13-23-44(63)48(66)60-41(26-32-14-4-2-5-15-32)46(64)59-42(28-34-30-56-38-20-10-8-18-36(34)38)47(65)58-40(50(62)68)22-12-24-55-52(53)54/h3,6-11,16-21,30-32,40-45,56-57H,2,4-5,12-15,22-29H2,1H3,(H,58,65)(H,59,64)(H,60,66)(H,61,67)(H4,53,54,55)/t40-,41-,42+,43+,44+,45+/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077481
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(R)-2-((S)-2-Acetylam...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:38.40,4.3,15.16,wD:23.25,27.28,52.56,(.63,-9.3,;-.25,-7.58,;-2.18,-7.5,;.78,-5.98,;-.09,-4.27,;-2.01,-4.17,;-2.89,-2.47,;-1.86,-.85,;-2.73,.86,;-4.66,.96,;-5.69,-.66,;-4.81,-2.37,;.95,-2.65,;2.86,-2.75,;.5,-.78,;2.14,.22,;2.1,2.13,;3.82,-.71,;3.69,-2.35,;5.24,-.16,;5.61,1.31,;7.15,1.39,;7.7,-.02,;6.51,-1,;7.83,-1.74,;9.12,-1,;7.83,-3.26,;9.12,-4.03,;10.42,-3.19,;11.76,-3.88,;13.35,-3.24,;13.98,-2.07,;14.35,-3.56,;12.71,-4.27,;12.13,-5.36,;9.87,-5.33,;11.41,-5.33,;9.12,-6.65,;10.19,-7.72,;11.66,-7.33,;12.76,-8.42,;12.33,-9.89,;13.88,-10.62,;14.95,-9.54,;16.47,-9.64,;17.31,-8.35,;16.62,-6.97,;15.1,-6.9,;14.25,-8.19,;9.79,-9.2,;8.6,-9.51,;10.86,-10.28,;10.47,-11.75,;11.99,-11.9,;12.61,-13.3,;14.13,-13.45,;14.72,-14.85,;16.24,-15.01,;17.14,-13.78,;16.87,-16.41,;9.57,-12.97,;10.19,-14.37,;8.08,-12.82,)|
Show InChI InChI=1S/C44H61N11O8/c1-26(56)50-33(22-27-12-4-2-5-13-27)40(59)54-37(45)42(61)55-21-11-19-36(55)41(60)53-34(23-28-14-6-3-7-15-28)38(57)52-35(24-29-25-49-31-17-9-8-16-30(29)31)39(58)51-32(43(62)63)18-10-20-48-44(46)47/h2,4-5,8-9,12-13,16-17,25,28,32-37,49H,3,6-7,10-11,14-15,18-24,45H2,1H3,(H,50,56)(H,51,58)(H,52,57)(H,53,60)(H,54,59)(H,62,63)(H4,46,47,48)/t32-,33+,34-,35+,36-,37-/m1/s1
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n/an/a 3.02E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077481
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(R)-2-((S)-2-Acetylam...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:38.40,4.3,15.16,wD:23.25,27.28,52.56,(.63,-9.3,;-.25,-7.58,;-2.18,-7.5,;.78,-5.98,;-.09,-4.27,;-2.01,-4.17,;-2.89,-2.47,;-1.86,-.85,;-2.73,.86,;-4.66,.96,;-5.69,-.66,;-4.81,-2.37,;.95,-2.65,;2.86,-2.75,;.5,-.78,;2.14,.22,;2.1,2.13,;3.82,-.71,;3.69,-2.35,;5.24,-.16,;5.61,1.31,;7.15,1.39,;7.7,-.02,;6.51,-1,;7.83,-1.74,;9.12,-1,;7.83,-3.26,;9.12,-4.03,;10.42,-3.19,;11.76,-3.88,;13.35,-3.24,;13.98,-2.07,;14.35,-3.56,;12.71,-4.27,;12.13,-5.36,;9.87,-5.33,;11.41,-5.33,;9.12,-6.65,;10.19,-7.72,;11.66,-7.33,;12.76,-8.42,;12.33,-9.89,;13.88,-10.62,;14.95,-9.54,;16.47,-9.64,;17.31,-8.35,;16.62,-6.97,;15.1,-6.9,;14.25,-8.19,;9.79,-9.2,;8.6,-9.51,;10.86,-10.28,;10.47,-11.75,;11.99,-11.9,;12.61,-13.3,;14.13,-13.45,;14.72,-14.85,;16.24,-15.01,;17.14,-13.78,;16.87,-16.41,;9.57,-12.97,;10.19,-14.37,;8.08,-12.82,)|
Show InChI InChI=1S/C44H61N11O8/c1-26(56)50-33(22-27-12-4-2-5-13-27)40(59)54-37(45)42(61)55-21-11-19-36(55)41(60)53-34(23-28-14-6-3-7-15-28)38(57)52-35(24-29-25-49-31-17-9-8-16-30(29)31)39(58)51-32(43(62)63)18-10-20-48-44(46)47/h2,4-5,8-9,12-13,16-17,25,28,32-37,49H,3,6-7,10-11,14-15,18-24,45H2,1H3,(H,50,56)(H,51,58)(H,52,57)(H,53,60)(H,54,59)(H,62,63)(H4,46,47,48)/t32-,33+,34-,35+,36-,37-/m1/s1
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n/an/a 3.02E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077490
PNG
((S)-2-Amino-N-[(5S,11R,14S,17R,19aS)-17-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C44H61N11O6/c45-31(23-27-11-3-1-4-12-27)38(56)52-34-17-9-20-48-39(57)33(19-21-49-44(46)47)51-41(59)36(25-29-26-50-32-16-8-7-15-30(29)32)53-40(58)35(24-28-13-5-2-6-14-28)54-42(60)37-18-10-22-55(37)43(34)61/h1,3-4,7-8,11-12,15-16,26,28,31,33-37,50H,2,5-6,9-10,13-14,17-25,45H2,(H,48,57)(H,51,59)(H,52,56)(H,53,58)(H,54,60)(H4,46,47,49)/t31-,33+,34-,35+,36-,37-/m0/s1
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n/an/a 3.09E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077490
PNG
((S)-2-Amino-N-[(5S,11R,14S,17R,19aS)-17-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C44H61N11O6/c45-31(23-27-11-3-1-4-12-27)38(56)52-34-17-9-20-48-39(57)33(19-21-49-44(46)47)51-41(59)36(25-29-26-50-32-16-8-7-15-30(29)32)53-40(58)35(24-28-13-5-2-6-14-28)54-42(60)37-18-10-22-55(37)43(34)61/h1,3-4,7-8,11-12,15-16,26,28,31,33-37,50H,2,5-6,9-10,13-14,17-25,45H2,(H,48,57)(H,51,59)(H,52,56)(H,53,58)(H,54,60)(H4,46,47,49)/t31-,33+,34-,35+,36-,37-/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50066483
PNG
((S)-2-Acetylamino-N-[(5S,12S,15S,18R,20aS)-18-cycl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C48H67N11O7/c1-30(60)54-38(26-31-14-4-2-5-15-31)43(62)56-37-20-10-11-23-51-42(61)36(21-12-24-52-48(49)50)55-45(64)40(28-33-29-53-35-19-9-8-18-34(33)35)57-44(63)39(27-32-16-6-3-7-17-32)58-46(65)41-22-13-25-59(41)47(37)66/h2,4-5,8-9,14-15,18-19,29,32,36-41,53H,3,6-7,10-13,16-17,20-28H2,1H3,(H,51,61)(H,54,60)(H,55,64)(H,56,62)(H,57,63)(H,58,65)(H4,49,50,52)/t36-,37-,38-,39+,40-,41-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
50% reduction in binding of [125I]-C5a to human polymorphonuclear cells (PMNs)

J Med Chem 41: 3417-25 (1998)


Article DOI: 10.1021/jm9800651
BindingDB Entry DOI: 10.7270/Q2C828FP
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077480
PNG
((S)-2-Acetylamino-N-[(5S,12R,15S,18R,20aS)-18-cycl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-19-10-11-22-50-41(60)35(21-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-20-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36+,37+,38-,39+,40+/m1/s1
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n/an/a 3.24E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077480
PNG
((S)-2-Acetylamino-N-[(5S,12R,15S,18R,20aS)-18-cycl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-19-10-11-22-50-41(60)35(21-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-20-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36+,37+,38-,39+,40+/m1/s1
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n/an/a 3.24E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077497
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-2-((S)-2-Acetylam...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:15.15,41.43,4.3,wD:26.28,30.31,55.59,(2.04,-11.41,;1.75,-9.5,;-.02,-8.8,;3.26,-8.31,;2.97,-6.41,;1.18,-5.71,;.91,-3.8,;2.4,-2.62,;2.12,-.71,;.31,,;-1.17,-1.2,;-.9,-3.09,;4.47,-5.22,;6.26,-5.9,;4.64,-3.3,;6.4,-2.47,;6.56,-.56,;8.32,.27,;8.48,2.18,;10.24,3.01,;7.98,-3.59,;7.78,-5.22,;9.4,-3.04,;9.78,-1.57,;11.32,-1.48,;11.87,-2.9,;10.67,-3.87,;11.99,-4.62,;13.29,-3.87,;11.99,-6.14,;13.29,-6.91,;14.58,-6.06,;15.93,-6.76,;17.52,-6.11,;18.15,-4.94,;18.52,-6.44,;16.88,-7.15,;16.3,-8.23,;14.04,-8.21,;15.58,-8.21,;13.29,-9.53,;14.36,-10.6,;15.83,-10.22,;16.93,-11.3,;16.5,-12.77,;18.05,-13.5,;19.12,-12.42,;20.64,-12.52,;21.49,-11.24,;20.79,-9.85,;19.27,-9.78,;18.42,-11.07,;13.96,-12.08,;12.77,-12.39,;15.03,-13.16,;14.63,-14.63,;16.15,-14.78,;16.78,-16.18,;18.3,-16.34,;18.89,-17.74,;20.41,-17.9,;21.31,-16.67,;21.04,-19.29,;13.74,-15.85,;14.36,-17.25,;12.24,-15.71,)|
Show InChI InChI=1S/C47H67N11O8/c1-29(59)53-37(25-30-13-4-2-5-14-30)41(60)54-35(19-10-22-48)45(64)58-24-12-21-40(58)44(63)57-38(26-31-15-6-3-7-16-31)42(61)56-39(27-32-28-52-34-18-9-8-17-33(32)34)43(62)55-36(46(65)66)20-11-23-51-47(49)50/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27,48H2,1H3,(H,53,59)(H,54,60)(H,55,62)(H,56,61)(H,57,63)(H,65,66)(H4,49,50,51)/t35-,36+,37-,38+,39-,40+/m0/s1
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n/an/a 3.55E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077504
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-2-((S)-2-Acetylam...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:4.4,41.43,wD:26.28,30.31,8.16,55.59,(11.3,-1.69,;9.87,-2.24,;9.64,-3.76,;8.19,-4.31,;7.97,-5.82,;6.54,-6.38,;5.34,-5.42,;5.49,-3.49,;3.59,-6.24,;3.44,-8.17,;5.02,-9.27,;4.86,-11.2,;6.46,-12.3,;8.19,-11.47,;8.36,-9.55,;6.77,-8.44,;2,-5.14,;.26,-5.97,;-1.33,-4.86,;.1,-7.89,;9.16,-6.79,;8.92,-8.29,;10.59,-6.23,;10.97,-4.76,;12.52,-4.66,;13.07,-6.09,;11.87,-7.07,;13.19,-7.82,;14.52,-7.07,;13.19,-9.35,;14.52,-10.12,;15.8,-9.27,;17.16,-9.97,;17.52,-11.47,;18.1,-10.36,;19.75,-9.65,;19.38,-8.14,;18.76,-9.32,;15.27,-11.42,;16.8,-11.42,;14.49,-12.75,;15.58,-13.83,;17.06,-13.44,;18.15,-14.53,;17.73,-16,;19.28,-16.75,;20.36,-15.65,;21.89,-15.75,;22.74,-14.47,;22.04,-13.09,;20.5,-13,;19.66,-14.3,;15.18,-15.32,;13.98,-15.63,;16.25,-16.41,;15.85,-17.88,;17.37,-18.03,;18,-19.43,;19.53,-19.6,;20.13,-21,;21.66,-21.16,;22.55,-19.93,;22.28,-22.56,;14.95,-19.11,;15.58,-20.51,;13.44,-18.96,)|
Show InChI InChI=1S/C48H68N10O8/c1-3-4-20-36(54-42(60)38(53-30(2)59)26-31-15-7-5-8-16-31)46(64)58-25-14-23-41(58)45(63)57-39(27-32-17-9-6-10-18-32)43(61)56-40(28-33-29-52-35-21-12-11-19-34(33)35)44(62)55-37(47(65)66)22-13-24-51-48(49)50/h5,7-8,11-12,15-16,19,21,29,32,36-41,52H,3-4,6,9-10,13-14,17-18,20,22-28H2,1-2H3,(H,53,59)(H,54,60)(H,55,62)(H,56,61)(H,57,63)(H,65,66)(H4,49,50,51)/t36-,37+,38-,39+,40-,41+/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077503
PNG
((S)-2-Amino-N-[(5S,10R,13S,16R,18aS)-16-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCNC(=O)[C@@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C43H59N11O6/c44-30(22-26-10-3-1-4-11-26)37(55)51-33-18-19-47-38(56)32(17-20-48-43(45)46)50-40(58)35(24-28-25-49-31-15-8-7-14-29(28)31)52-39(57)34(23-27-12-5-2-6-13-27)53-41(59)36-16-9-21-54(36)42(33)60/h1,3-4,7-8,10-11,14-15,25,27,30,32-36,49H,2,5-6,9,12-13,16-24,44H2,(H,47,56)(H,50,58)(H,51,55)(H,52,57)(H,53,59)(H4,45,46,48)/t30-,32+,33-,34+,35-,36-/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077503
PNG
((S)-2-Amino-N-[(5S,10R,13S,16R,18aS)-16-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCNC(=O)[C@@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C43H59N11O6/c44-30(22-26-10-3-1-4-11-26)37(55)51-33-18-19-47-38(56)32(17-20-48-43(45)46)50-40(58)35(24-28-25-49-31-15-8-7-14-29(28)31)52-39(57)34(23-27-12-5-2-6-13-27)53-41(59)36-16-9-21-54(36)42(33)60/h1,3-4,7-8,10-11,14-15,25,27,30,32-36,49H,2,5-6,9,12-13,16-24,44H2,(H,47,56)(H,50,58)(H,51,55)(H,52,57)(H,53,59)(H4,45,46,48)/t30-,32+,33-,34+,35-,36-/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077496
PNG
(2-[2-(2-{[1-(6-Amino-2-{2-[6-amino-2-(2-amino-3-ph...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:42.44,4.3,wD:27.29,15.15,31.32,56.60,(-.93,-5.53,;.4,-4.76,;.4,-3.22,;1.73,-5.54,;3.06,-4.77,;3.06,-3.23,;4.39,-2.46,;5.72,-3.23,;7.05,-2.46,;7.05,-.92,;5.72,-.15,;4.39,-.92,;4.39,-5.54,;4.39,-7.08,;5.72,-4.77,;6.49,-6.1,;5.72,-7.43,;6.49,-8.76,;5.72,-10.09,;6.49,-11.43,;5.72,-12.76,;7.82,-6.87,;7.82,-8.41,;9.15,-6.1,;9.54,-4.6,;11.08,-4.53,;11.64,-5.96,;10.44,-6.94,;11.77,-7.71,;13.1,-6.94,;11.77,-9.25,;13.1,-10.02,;14.4,-9.17,;15.76,-9.87,;16.13,-11.37,;16.71,-10.25,;18.37,-9.53,;18.01,-8.03,;17.37,-9.2,;13.86,-11.34,;15.4,-11.34,;13.07,-12.67,;14.17,-13.75,;15.66,-13.35,;16.76,-14.45,;16.34,-15.94,;17.9,-16.69,;18.98,-15.59,;20.53,-15.69,;21.38,-14.4,;20.68,-13,;19.13,-12.93,;18.29,-14.22,;13.77,-15.24,;12.56,-15.57,;14.85,-16.34,;14.45,-17.83,;15.98,-18,;16.61,-19.4,;18.14,-19.56,;18.77,-20.98,;20.3,-21.14,;21.19,-19.89,;20.91,-22.55,;13.54,-19.07,;14.17,-20.49,;12.02,-18.91,)|
Show InChI InChI=1S/C48H69N11O8/c1-30(60)54-38(26-31-14-4-2-5-15-31)42(61)55-36(20-10-11-23-49)46(65)59-25-13-22-41(59)45(64)58-39(27-32-16-6-3-7-17-32)43(62)57-40(28-33-29-53-35-19-9-8-18-34(33)35)44(63)56-37(47(66)67)21-12-24-52-48(50)51/h2,4-5,8-9,14-15,18-19,29,32,36-41,53H,3,6-7,10-13,16-17,20-28,49H2,1H3,(H,54,60)(H,55,61)(H,56,63)(H,57,62)(H,58,64)(H,66,67)(H4,50,51,52)/t36-,37+,38-,39+,40-,41+/m0/s1
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n/an/a 4.57E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077495
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-6-Amino-2-((S)-2-...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:21.21,59.62,9.9,wD:44.47,32.33,5.5,48.50,73.78,(5.11,-12.05,;5.51,-10.55,;4.42,-9.47,;4.42,-7.93,;3.09,-7.15,;3.09,-5.61,;1.76,-4.84,;.43,-5.61,;.82,-7.09,;-1.07,-5.21,;-2.15,-6.3,;-1.46,-3.72,;-.37,-2.64,;1.12,-3.04,;2.2,-1.94,;1.8,-.47,;.33,-.05,;-.76,-1.15,;4.43,-4.84,;4.42,-3.31,;5.77,-5.62,;7.1,-4.85,;7.1,-3.31,;8.43,-2.54,;8.43,-1,;9.76,-.23,;11.09,-1,;11.09,-2.54,;9.76,-3.31,;8.43,-5.62,;8.43,-7.16,;9.76,-4.85,;10.53,-6.18,;9.76,-7.51,;10.53,-8.85,;9.76,-10.18,;10.52,-11.51,;9.74,-12.84,;11.86,-6.95,;11.85,-8.49,;13.18,-6.18,;13.58,-4.7,;15.12,-4.6,;15.68,-6.05,;14.47,-7.02,;15.8,-7.79,;17.13,-7.02,;15.8,-9.33,;17.13,-10.1,;18.43,-9.25,;19.79,-9.95,;20.17,-11.46,;20.74,-10.34,;22.41,-9.62,;22.05,-8.12,;21.4,-9.29,;17.9,-11.42,;19.44,-11.42,;17.13,-12.75,;18.21,-13.84,;19.7,-13.45,;20.8,-14.54,;20.38,-16.04,;21.93,-16.78,;23.01,-15.69,;24.57,-15.77,;25.42,-14.47,;24.72,-13.1,;23.17,-13,;22.33,-14.31,;17.81,-15.34,;16.6,-15.66,;18.88,-16.43,;18.49,-17.92,;20.02,-18.08,;20.65,-19.49,;22.17,-19.65,;22.8,-21.05,;24.34,-21.22,;25.23,-19.98,;24.95,-22.63,;17.58,-19.16,;18.21,-20.56,;16.05,-19,)|
Show InChI InChI=1S/C61H88N14O9/c62-30-14-12-26-46(69-53(76)44(64)34-39-18-4-1-5-19-39)54(77)72-49(35-40-20-6-2-7-21-40)55(78)70-47(27-13-15-31-63)59(82)75-33-17-29-52(75)58(81)74-50(36-41-22-8-3-9-23-41)56(79)73-51(37-42-38-68-45-25-11-10-24-43(42)45)57(80)71-48(60(83)84)28-16-32-67-61(65)66/h1-2,4-7,10-11,18-21,24-25,38,41,44,46-52,68H,3,8-9,12-17,22-23,26-37,62-64H2,(H,69,76)(H,70,78)(H,71,80)(H,72,77)(H,73,79)(H,74,81)(H,83,84)(H4,65,66,67)/t44-,46-,47-,48+,49-,50+,51-,52+/m0/s1
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n/an/a 4.57E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50077495
PNG
((R)-2-[(S)-2-[(R)-2-({(R)-1-[(S)-6-Amino-2-((S)-2-...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:21.21,59.62,9.9,wD:44.47,32.33,5.5,48.50,73.78,(5.11,-12.05,;5.51,-10.55,;4.42,-9.47,;4.42,-7.93,;3.09,-7.15,;3.09,-5.61,;1.76,-4.84,;.43,-5.61,;.82,-7.09,;-1.07,-5.21,;-2.15,-6.3,;-1.46,-3.72,;-.37,-2.64,;1.12,-3.04,;2.2,-1.94,;1.8,-.47,;.33,-.05,;-.76,-1.15,;4.43,-4.84,;4.42,-3.31,;5.77,-5.62,;7.1,-4.85,;7.1,-3.31,;8.43,-2.54,;8.43,-1,;9.76,-.23,;11.09,-1,;11.09,-2.54,;9.76,-3.31,;8.43,-5.62,;8.43,-7.16,;9.76,-4.85,;10.53,-6.18,;9.76,-7.51,;10.53,-8.85,;9.76,-10.18,;10.52,-11.51,;9.74,-12.84,;11.86,-6.95,;11.85,-8.49,;13.18,-6.18,;13.58,-4.7,;15.12,-4.6,;15.68,-6.05,;14.47,-7.02,;15.8,-7.79,;17.13,-7.02,;15.8,-9.33,;17.13,-10.1,;18.43,-9.25,;19.79,-9.95,;20.17,-11.46,;20.74,-10.34,;22.41,-9.62,;22.05,-8.12,;21.4,-9.29,;17.9,-11.42,;19.44,-11.42,;17.13,-12.75,;18.21,-13.84,;19.7,-13.45,;20.8,-14.54,;20.38,-16.04,;21.93,-16.78,;23.01,-15.69,;24.57,-15.77,;25.42,-14.47,;24.72,-13.1,;23.17,-13,;22.33,-14.31,;17.81,-15.34,;16.6,-15.66,;18.88,-16.43,;18.49,-17.92,;20.02,-18.08,;20.65,-19.49,;22.17,-19.65,;22.8,-21.05,;24.34,-21.22,;25.23,-19.98,;24.95,-22.63,;17.58,-19.16,;18.21,-20.56,;16.05,-19,)|
Show InChI InChI=1S/C61H88N14O9/c62-30-14-12-26-46(69-53(76)44(64)34-39-18-4-1-5-19-39)54(77)72-49(35-40-20-6-2-7-21-40)55(78)70-47(27-13-15-31-63)59(82)75-33-17-29-52(75)58(81)74-50(36-41-22-8-3-9-23-41)56(79)73-51(37-42-38-68-45-25-11-10-24-43(42)45)57(80)71-48(60(83)84)28-16-32-67-61(65)66/h1-2,4-7,10-11,18-21,24-25,38,41,44,46-52,68H,3,8-9,12-17,22-23,26-37,62-64H2,(H,69,76)(H,70,78)(H,71,80)(H,72,77)(H,73,79)(H,74,81)(H,83,84)(H4,65,66,67)/t44-,46-,47-,48+,49-,50+,51-,52+/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-C5a to human polymorphonuclear leukocyte C5a receptor

J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
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