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PubMed code 28977749

Compile data set for download or QSAR
Found 75 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Mannan-binding lectin serine protease 2


(Homo sapiens)		BDBM50462098
PNG
(CHEMBL4242955)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C155H250N46O54S6/c1-69(2)50-90(132(232)181-92(52-79-57-167-82-31-17-16-30-80(79)82)134(234)190-101(65-258)143(243)182-93(53-107(162)210)135(235)179-89(154(254)255)39-41-106(161)209)180-129(229)86(35-21-25-47-159)177-148(248)119(74(9)205)198-144(244)104(68-261)191-146(246)116(70(3)4)195-123(223)72(7)171-138(238)98(62-203)187-127(227)83(32-18-22-44-156)172-109(212)58-168-125(225)95(55-114(219)220)184-139(239)97(61-202)173-110(213)59-169-126(226)99(63-256)188-131(231)87(36-26-48-166-155(164)165)176-140(240)102(66-259)192-150(250)120(75(10)206)197-137(237)94(54-108(163)211)183-142(242)100(64-257)189-130(230)85(34-20-24-46-158)175-136(236)96(56-115(221)222)185-128(228)84(33-19-23-45-157)174-133(233)91(51-78-28-14-13-15-29-78)186-149(249)121(76(11)207)200-152(252)118(73(8)204)194-111(214)60-170-145(245)105-37-27-49-201(105)153(253)88(40-43-113(217)218)178-141(241)103(67-260)193-151(251)122(77(12)208)199-147(247)117(71(5)6)196-124(224)81(160)38-42-112(215)216/h13-17,28-31,57,69-77,81,83-105,116-122,167,202-208,256-261H,18-27,32-56,58-68,156-160H2,1-12H3,(H2,161,209)(H2,162,210)(H2,163,211)(H,168,225)(H,169,226)(H,170,245)(H,171,238)(H,172,212)(H,173,213)(H,174,233)(H,175,236)(H,176,240)(H,177,248)(H,178,241)(H,179,235)(H,180,229)(H,181,232)(H,182,243)(H,183,242)(H,184,239)(H,185,228)(H,186,249)(H,187,227)(H,188,231)(H,189,230)(H,190,234)(H,191,246)(H,192,250)(H,193,251)(H,194,214)(H,195,223)(H,196,224)(H,197,237)(H,198,244)(H,199,247)(H,200,252)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,254,255)(H4,164,165,166)/t72-,73+,74+,75+,76+,77+,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,116-,117-,118-,119-,120-,121-,122-/m0/s1
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 6n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant CP1-CCP2-SP fragment of MASP-2 (unknown origin)

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM50462110
PNG
(CHEMBL4244141)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1cccc(C=O)c1)C(N)=N
Show InChI InChI=1S/C19H16N2O3S3/c1-25-19-17(10-16(26-19)18(20)21)27(23,24)15-7-3-6-14(9-15)13-5-2-4-12(8-13)11-22/h2-11H,1H3,(H3,20,21)
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 6n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C1s (unknown origin) using Cbz-Gly-Arg-S-Bzl as substrate preincubated with substrate for 15 mins followed by enzyme addition and measu...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 1


(Homo sapiens)		BDBM50462088
PNG
(CHEMBL4250967)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C154H248N46O51S6/c1-72(2)54-92(131(229)191-103(68-254)141(239)183-94(57-82-39-41-83(208)42-40-82)133(231)180-91(152(250)251)43-45-108(159)209)182-127(225)85(33-18-22-48-156)174-126(224)89(37-26-52-167-154(164)165)178-146(244)118(76(7)204)197-143(241)106(71-257)192-134(232)93(55-80-28-13-11-14-29-80)181-122(220)74(5)171-137(235)100(65-202)188-125(223)84(32-17-21-47-155)172-110(211)61-168-123(221)97(59-114(216)217)185-138(236)99(64-201)173-111(212)62-169-124(222)101(66-252)189-130(228)88(36-25-51-166-153(162)163)177-139(237)104(69-255)193-148(246)119(77(8)205)196-136(234)96(58-109(160)210)184-142(240)102(67-253)190-129(227)87(35-20-24-50-158)176-135(233)98(60-115(218)219)186-128(226)86(34-19-23-49-157)175-132(230)95(56-81-30-15-12-16-31-81)187-147(245)121(79(10)207)199-150(248)117(75(6)203)195-112(213)63-170-144(242)107-38-27-53-200(107)151(249)90(44-46-113(214)215)179-140(238)105(70-256)194-149(247)120(78(9)206)198-145(243)116(161)73(3)4/h11-16,28-31,39-42,72-79,84-107,116-121,201-208,252-257H,17-27,32-38,43-71,155-158,161H2,1-10H3,(H2,159,209)(H2,160,210)(H,168,221)(H,169,222)(H,170,242)(H,171,235)(H,172,211)(H,173,212)(H,174,224)(H,175,230)(H,176,233)(H,177,237)(H,178,244)(H,179,238)(H,180,231)(H,181,220)(H,182,225)(H,183,239)(H,184,240)(H,185,236)(H,186,226)(H,187,245)(H,188,223)(H,189,228)(H,190,227)(H,191,229)(H,192,232)(H,193,246)(H,194,247)(H,195,213)(H,196,234)(H,197,241)(H,198,243)(H,199,248)(H,214,215)(H,216,217)(H,218,219)(H,250,251)(H4,162,163,166)(H4,164,165,167)/t74-,75+,76+,77+,78+,79+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,116-,117-,118-,119-,120-,121-/m0/s1
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 7n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant CP1-CCP2-SP fragment of MASP-1 (unknown origin)

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM50462090
PNG
(CHEMBL4242095)
Show SMILES CSc1sc(cc1S(=O)(=NS(=O)(=O)c1cccc(NC(N)=O)c1)c1cccc(c1)-c1c(C)cc(NC(N)=N)cc1N)C(N)=N
Show InChI InChI=1S/C27H29N9O4S4/c1-14-9-17(34-26(31)32)12-20(28)23(14)15-5-3-7-18(10-15)43(38,22-13-21(24(29)30)42-25(22)41-2)36-44(39,40)19-8-4-6-16(11-19)35-27(33)37/h3-13H,28H2,1-2H3,(H3,29,30)(H4,31,32,34)(H3,33,35,37)
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 11n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human plasma C1s using Cbz-Gly-Arg-S-Bzl as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured ...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50462094
PNG
(CHEMBL4250011)
Show SMILES C[C@H](N1CCc2ccccc2[C@@H]1c1cccc2ccccc12)C(=O)N(Cc1ccccc1F)C1Cc2ccccc2C1 |r|
Show InChI InChI=1S/C38H35FN2O/c1-26(38(42)41(25-31-15-6-9-20-36(31)39)32-23-29-13-2-3-14-30(29)24-32)40-22-21-28-12-5-8-18-34(28)37(40)35-19-10-16-27-11-4-7-17-33(27)35/h2-20,26,32,37H,21-25H2,1H3/t26-,37+/m0/s1
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 15n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human C5aR1 expressed in Sf9 insect cell membranes co-expressing G-alphai2,G-beta1 and G-gamma2 assessed as inhibi...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM50462111
PNG
(CHEMBL4239924)
Show SMILES CSc1sc(cc1-c1nc(cs1)-c1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1)C(N)=N
Show InChI InChI=1S/C21H16F2N4O2S4/c1-30-21-14(9-17(32-21)19(24)25)20-26-16(10-31-20)11-3-2-4-13(7-11)27-33(28,29)18-6-5-12(22)8-15(18)23/h2-10,27H,1H3,(H3,24,25)
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 30n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C1s (unknown origin) using Cbz-Gly-Arg-S-Bzl as substrate preincubated with substrate for 15 mins followed by enzyme addition and measu...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 1


(Homo sapiens)		BDBM50462102
PNG
(CHEMBL4240381)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C63H107N17O19S2/c1-9-32(6)47(75-45(83)26-64)57(93)73-40(29-100)53(89)72-38(27-81)51(87)68-35(16-12-20-67-63(65)66)50(86)71-39(28-82)52(88)69-36(24-31(4)5)59(95)80-23-15-19-44(80)60(96)78-21-13-18-43(78)56(92)76-48(33(7)10-2)58(94)74-41(30-101)54(90)77-49(34(8)11-3)61(97)79-22-14-17-42(79)55(91)70-37(62(98)99)25-46(84)85/h31-44,47-49,81-82,100-101H,9-30,64H2,1-8H3,(H,68,87)(H,69,88)(H,70,91)(H,71,86)(H,72,89)(H,73,93)(H,74,94)(H,75,83)(H,76,92)(H,77,90)(H,84,85)(H,98,99)(H4,65,66,67)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,47-,48-,49-/m0/s1
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 65n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of MASP-1 (unknown origin) using Z-L-LysSBzl hydrochloride as substrate preincubated for 1 hr followed by substrate addition

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 2


(Homo sapiens)		BDBM50462099
PNG
(CHEMBL4246684)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C68H101N17O21S2/c1-5-35(4)54(66(104)84-24-8-11-48(84)61(99)76-43(67(105)106)28-52(91)92)82-60(98)47(33-108)80-63(101)53(34(2)3)81-62(100)49-12-7-23-83(49)65(103)50-13-9-25-85(50)64(102)42(27-37-16-20-39(89)21-17-37)75-58(96)45(31-87)77-55(93)40(10-6-22-72-68(70)71)74-57(95)44(30-86)78-59(97)46(32-107)79-56(94)41(73-51(90)29-69)26-36-14-18-38(88)19-15-36/h14-21,34-35,40-50,53-54,86-89,107-108H,5-13,22-33,69H2,1-4H3,(H,73,90)(H,74,95)(H,75,96)(H,76,99)(H,77,93)(H,78,97)(H,79,94)(H,80,101)(H,81,100)(H,82,98)(H,91,92)(H,105,106)(H4,70,71,72)/t35-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1
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 180n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of MASP-2 (unknown origin) using Z-L-LysSBzl hydrochloride as substrate preincubated for 1 hr followed by substrate addition

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 2


(Homo sapiens)		BDBM50462090
PNG
(CHEMBL4242095)
Show SMILES CSc1sc(cc1S(=O)(=NS(=O)(=O)c1cccc(NC(N)=O)c1)c1cccc(c1)-c1c(C)cc(NC(N)=N)cc1N)C(N)=N
Show InChI InChI=1S/C27H29N9O4S4/c1-14-9-17(34-26(31)32)12-20(28)23(14)15-5-3-7-18(10-15)43(38,22-13-21(24(29)30)42-25(22)41-2)36-44(39,40)19-8-4-6-16(11-19)35-27(33)37/h3-13H,28H2,1-2H3,(H3,29,30)(H4,31,32,34)(H3,33,35,37)
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 440n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged MASP-2 (Cys300 to Phe686 residues) expressed in baculovirus infected insect cells using Z-Gly-Arg-S-Bzl as substrate p...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 2


(Homo sapiens)		BDBM50462102
PNG
(CHEMBL4240381)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C63H107N17O19S2/c1-9-32(6)47(75-45(83)26-64)57(93)73-40(29-100)53(89)72-38(27-81)51(87)68-35(16-12-20-67-63(65)66)50(86)71-39(28-82)52(88)69-36(24-31(4)5)59(95)80-23-15-19-44(80)60(96)78-21-13-18-43(78)56(92)76-48(33(7)10-2)58(94)74-41(30-101)54(90)77-49(34(8)11-3)61(97)79-22-14-17-42(79)55(91)70-37(62(98)99)25-46(84)85/h31-44,47-49,81-82,100-101H,9-30,64H2,1-8H3,(H,68,87)(H,69,88)(H,70,91)(H,71,86)(H,72,89)(H,73,93)(H,74,94)(H,75,83)(H,76,92)(H,77,90)(H,84,85)(H,98,99)(H4,65,66,67)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,47-,48-,49-/m0/s1
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 1.03E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of MASP-2 (unknown origin) using Z-L-LysSBzl hydrochloride as substrate preincubated for 1 hr followed by substrate addition

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
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The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human HL60 cells assessed as inhibition of recombinant human C5a-induced oxidative burst after 30 mins by fluorescenc...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor B


(Homo sapiens (Human))		BDBM251408
PNG
(US9452990, 90)
Show SMILES CCN[C@H](CC(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)c(F)c2n1)c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C26H30FN7O3/c1-4-30-19(17-7-5-16(15-28)6-8-17)14-21(35)33-9-11-34(12-10-33)26-31-23-18(25(29)32-26)13-20(36-2)24(37-3)22(23)27/h5-8,13,19,30H,4,9-12,14H2,1-3H3,(H2,29,31,32)/t19-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human factor B expressed in drosophila cells assessed as decrease in C3a formation using CVF-Bb complex and human complemen...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
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The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human U937 cells assessed as inhibition of recombinant human C5a-induced chemotaxis preincubated for 30 mins followed...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
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The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human blood granulocytes assessed as inhibition of recombinant human C5a-induced CD11b expression on granulocytes pre...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
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The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human neutrophils assessed as inhibition of recombinant human C5a-induced chemotaxis preincubated for 30 mins followe...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
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The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human U937 cells assessed as inhibition of recombinant human C5a-induced cell degranulation preincubated for 30 mins ...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
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The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human C5aR1 expressed in Sf9 insect cell membranes co-expressing G-alphai2,G-beta1 and G-gamma2 assessed as inhibi...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
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The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human U937 cells assessed as inhibition of recombinant human C5a-induced intracellular calcium mobilization preincuba...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM50201566
PNG
(CHEMBL2220483)
Show SMILES NC(=N)c1cc2ccc(OC(=O)c3cccs3)cc2s1
Show InChI InChI=1S/C14H10N2O2S2/c15-13(16)12-6-8-3-4-9(7-11(8)20-12)18-14(17)10-2-1-5-19-10/h1-7H,(H3,15,16)
PDB
MMDB

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n/an/a 1.60n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human C1s esterolytic activity using benzyloxycarbonyl-Lys-thiobenzyl as substrate

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50462086
PNG
(CHEMBL1628668)
Show SMILES COc1ccc2CCCC(C(=O)N(Cc3ccc(cc3)N(C)C)c3ccc(cc3)C(C)C)c2c1
Show InChI InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3
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n/an/a 2n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human neutrophils assessed as inhibition of 0.1 nM recombinant human C5a-induced intracellular calcium release

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50462086
PNG
(CHEMBL1628668)
Show SMILES COc1ccc2CCCC(C(=O)N(Cc3ccc(cc3)N(C)C)c3ccc(cc3)C(C)C)c2c1
Show InChI InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3
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The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in HMDM assessed as inhibition of 1 nM recombinant human C5a-induced intracellular calcium release preincubated for 1 hr...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM354268
PNG
((2S,4R)-1-(2-(3-acetyl- 5-(2-methylpyrimidin- 5-yl...)
Show SMILES CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(cc12)-c1cnc(C)nc1 |r|
Show InChI InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of factor D in human serum assessed as decrease in alternative pathway of complement-mediated hemolysis of PNH erythrocytes

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50462108
PNG
(CHEMBL4246585)
Show SMILES N[C@H](CO)c1cccc(c1)-c1cc(CO)cc(COc2ccccc2CC(O)=O)c1 |r|
Show InChI InChI=1S/C24H25NO5/c25-22(14-27)19-6-3-5-18(11-19)21-9-16(13-26)8-17(10-21)15-30-23-7-2-1-4-20(23)12-24(28)29/h1-11,22,26-27H,12-15,25H2,(H,28,29)/t22-/m1/s1
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The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human factor D expressed in Escherichia coli using CVF-FB as substrate assessed as decrease in formation of factor B cleavage product B...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM354268
PNG
((2S,4R)-1-(2-(3-acetyl- 5-(2-methylpyrimidin- 5-yl...)
Show SMILES CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(cc12)-c1cnc(C)nc1 |r|
Show InChI InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1
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The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of factor D in human serum assessed as decrease in C3 deposition on PNH erythrocytes

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM354268
PNG
((2S,4R)-1-(2-(3-acetyl- 5-(2-methylpyrimidin- 5-yl...)
Show SMILES CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(cc12)-c1cnc(C)nc1 |r|
Show InChI InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human factor D using C3b as substrate assessed as decrease in formation of factor B cleavage product Ba

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
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-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in HMDM

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50462107
PNG
(CHEMBL4249566)
Show SMILES Cn1cc(cn1)-c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1cccc(CC(N)=O)c1F
Show InChI InChI=1S/C27H24FN3O4/c1-31-15-22(14-30-31)20-9-17(16-35-24-8-3-2-5-18(24)13-26(33)34)10-21(11-20)23-7-4-6-19(27(23)28)12-25(29)32/h2-11,14-15H,12-13,16H2,1H3,(H2,29,32)(H,33,34)
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n/an/a 23n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of Cy5 from recombinant human biotin labeled factor D expressed in Escherichia coli after 2 hrs by TR-FRET assay

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor B


(Homo sapiens (Human))		BDBM50462112
PNG
(CHEMBL4247942)
Show SMILES CNC(c1nc2ccc(cc2[nH]1)C#N)(c1c(C)cc(C)cc1OC)C(F)(F)F
Show InChI InChI=1S/C20H19F3N4O/c1-11-7-12(2)17(16(8-11)28-4)19(25-3,20(21,22)23)18-26-14-6-5-13(10-24)9-15(14)27-18/h5-9,25H,1-4H3,(H,26,27)
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n/an/a 23n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of Cy5 from recombinant human biotin-labeled factor B expressed in drosophila cells after 2 hrs by TR-FRET assay

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))		BDBM50322650
PNG
((S)-2-(2-(2,2-diphenylethoxy)acetamido)-5-guanidin...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6](-c1ccccc1)-c1ccccc1)-[#6](-[#8])=O
Show InChI InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at human C3aR expressed in RBL-2H3 cells assessed as inhibition of C3a-induced intracellular calcium mobilization

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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n/an/a 29n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human serum C1s using AGLME as substrate after 30 mins

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM171268
PNG
(US9085555, 698)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12+,16+,17-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human factor D using CVF-FB as substrate assessed as decrease in formation of factor B cleavage product Ba by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))		BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
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-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human PMN

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor B


(Homo sapiens (Human))		BDBM251882
PNG
(US9475806, 12-D)
Show SMILES COc1cc(C)c2[nH]ccc2c1C(C)(C)c1nc2cc(cnc2[nH]1)C#N
Show InChI InChI=1S/C20H19N5O/c1-11-7-15(26-4)16(13-5-6-22-17(11)13)20(2,3)19-24-14-8-12(9-21)10-23-18(14)25-19/h5-8,10,22H,1-4H3,(H,23,24,25)
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n/an/a 30n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of Cy5 from recombinant human biotin-labeled factor B expressed in drosophila cells after 2 hrs by TR-FRET assay

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 1


(Homo sapiens)		BDBM50462102
PNG
(CHEMBL4240381)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C63H107N17O19S2/c1-9-32(6)47(75-45(83)26-64)57(93)73-40(29-100)53(89)72-38(27-81)51(87)68-35(16-12-20-67-63(65)66)50(86)71-39(28-82)52(88)69-36(24-31(4)5)59(95)80-23-15-19-44(80)60(96)78-21-13-18-43(78)56(92)76-48(33(7)10-2)58(94)74-41(30-101)54(90)77-49(34(8)11-3)61(97)79-22-14-17-42(79)55(91)70-37(62(98)99)25-46(84)85/h31-44,47-49,81-82,100-101H,9-30,64H2,1-8H3,(H,68,87)(H,69,88)(H,70,91)(H,71,86)(H,72,89)(H,73,93)(H,74,94)(H,75,83)(H,76,92)(H,77,90)(H,84,85)(H,98,99)(H4,65,66,67)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,47-,48-,49-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of MASP-1-mediated C3 deposition in human serum after 30 mins by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 1


(Homo sapiens)		BDBM50462088
PNG
(CHEMBL4250967)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C154H248N46O51S6/c1-72(2)54-92(131(229)191-103(68-254)141(239)183-94(57-82-39-41-83(208)42-40-82)133(231)180-91(152(250)251)43-45-108(159)209)182-127(225)85(33-18-22-48-156)174-126(224)89(37-26-52-167-154(164)165)178-146(244)118(76(7)204)197-143(241)106(71-257)192-134(232)93(55-80-28-13-11-14-29-80)181-122(220)74(5)171-137(235)100(65-202)188-125(223)84(32-17-21-47-155)172-110(211)61-168-123(221)97(59-114(216)217)185-138(236)99(64-201)173-111(212)62-169-124(222)101(66-252)189-130(228)88(36-25-51-166-153(162)163)177-139(237)104(69-255)193-148(246)119(77(8)205)196-136(234)96(58-109(160)210)184-142(240)102(67-253)190-129(227)87(35-20-24-50-158)176-135(233)98(60-115(218)219)186-128(226)86(34-19-23-49-157)175-132(230)95(56-81-30-15-12-16-31-81)187-147(245)121(79(10)207)199-150(248)117(75(6)203)195-112(213)63-170-144(242)107-38-27-53-200(107)151(249)90(44-46-113(214)215)179-140(238)105(70-256)194-149(247)120(78(9)206)198-145(243)116(161)73(3)4/h11-16,28-31,39-42,72-79,84-107,116-121,201-208,252-257H,17-27,32-38,43-71,155-158,161H2,1-10H3,(H2,159,209)(H2,160,210)(H,168,221)(H,169,222)(H,170,242)(H,171,235)(H,172,211)(H,173,212)(H,174,224)(H,175,230)(H,176,233)(H,177,237)(H,178,244)(H,179,238)(H,180,231)(H,181,220)(H,182,225)(H,183,239)(H,184,240)(H,185,236)(H,186,226)(H,187,245)(H,188,223)(H,189,228)(H,190,227)(H,191,229)(H,192,232)(H,193,246)(H,194,247)(H,195,213)(H,196,234)(H,197,241)(H,198,243)(H,199,248)(H,214,215)(H,216,217)(H,218,219)(H,250,251)(H4,162,163,166)(H4,164,165,167)/t74-,75+,76+,77+,78+,79+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,116-,117-,118-,119-,120-,121-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of MASP1 (unknown origin)-induced lectin pathway by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM50201566
PNG
(CHEMBL2220483)
Show SMILES NC(=N)c1cc2ccc(OC(=O)c3cccs3)cc2s1
Show InChI InChI=1S/C14H10N2O2S2/c15-13(16)12-6-8-3-4-9(7-11(8)20-12)18-14(17)10-2-1-5-19-10/h1-7H,(H3,15,16)
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n/an/a 46n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human serum C1s-mediated lysis of rabbit Ab-sensitized sheep erythrocytes after 60 mins

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))		BDBM50462095
PNG
(CHEMBL4239466)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1cccn(Cc2ccccc2Br)c1=O)C(O)=O |r|
Show InChI InChI=1S/C19H22BrN5O4/c20-14-7-2-1-5-12(14)11-25-10-4-6-13(17(25)27)16(26)24-15(18(28)29)8-3-9-23-19(21)22/h1-2,4-7,10,15H,3,8-9,11H2,(H,24,26)(H,28,29)(H4,21,22,23)/t15-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of 125I-C3a from recombinant human C3aR expressed in HEK293 cell membranes after 3 hrs by scintillation proximity assay

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C3


(Homo sapiens (Human))		BDBM50462096
PNG
(CHEMBL4247287)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(N)=O |r|
Show InChI InChI=1S/C76H110N22O17S2/c1-12-39(5)62(86-42(8)99)73(113)93-55-35-116-117-36-56(75(115)98(11)63(64(78)104)40(6)13-2)94-66(106)49(22-18-26-82-76(79)80)87-69(109)52(29-45-32-81-37-84-45)89-65(105)41(7)85-59(101)34-97(10)74(114)54(27-43-31-83-48-21-16-14-19-46(43)48)92-70(110)53(30-60(102)103)90-67(107)50(24-25-58(77)100)88-68(108)51(91-72(112)61(38(3)4)95-71(55)111)28-44-33-96(9)57-23-17-15-20-47(44)57/h14-17,19-21,23,31-33,37-41,49-56,61-63,83H,12-13,18,22,24-30,34-36H2,1-11H3,(H2,77,100)(H2,78,104)(H,81,84)(H,85,101)(H,86,99)(H,87,109)(H,88,108)(H,89,105)(H,90,107)(H,91,112)(H,92,110)(H,93,113)(H,94,106)(H,95,111)(H,102,103)(H4,79,80,82)/t39-,40-,41-,49-,50-,51-,52-,53-,54-,55-,56-,61-,62-,63-/m0/s1
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n/an/a 62n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C3 in human serum by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 2


(Homo sapiens)		BDBM50462098
PNG
(CHEMBL4242955)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C155H250N46O54S6/c1-69(2)50-90(132(232)181-92(52-79-57-167-82-31-17-16-30-80(79)82)134(234)190-101(65-258)143(243)182-93(53-107(162)210)135(235)179-89(154(254)255)39-41-106(161)209)180-129(229)86(35-21-25-47-159)177-148(248)119(74(9)205)198-144(244)104(68-261)191-146(246)116(70(3)4)195-123(223)72(7)171-138(238)98(62-203)187-127(227)83(32-18-22-44-156)172-109(212)58-168-125(225)95(55-114(219)220)184-139(239)97(61-202)173-110(213)59-169-126(226)99(63-256)188-131(231)87(36-26-48-166-155(164)165)176-140(240)102(66-259)192-150(250)120(75(10)206)197-137(237)94(54-108(163)211)183-142(242)100(64-257)189-130(230)85(34-20-24-46-158)175-136(236)96(56-115(221)222)185-128(228)84(33-19-23-45-157)174-133(233)91(51-78-28-14-13-15-29-78)186-149(249)121(76(11)207)200-152(252)118(73(8)204)194-111(214)60-170-145(245)105-37-27-49-201(105)153(253)88(40-43-113(217)218)178-141(241)103(67-260)193-151(251)122(77(12)208)199-147(247)117(71(5)6)196-124(224)81(160)38-42-112(215)216/h13-17,28-31,57,69-77,81,83-105,116-122,167,202-208,256-261H,18-27,32-56,58-68,156-160H2,1-12H3,(H2,161,209)(H2,162,210)(H2,163,211)(H,168,225)(H,169,226)(H,170,245)(H,171,238)(H,172,212)(H,173,213)(H,174,233)(H,175,236)(H,176,240)(H,177,248)(H,178,241)(H,179,235)(H,180,229)(H,181,232)(H,182,243)(H,183,242)(H,184,239)(H,185,228)(H,186,249)(H,187,227)(H,188,231)(H,189,230)(H,190,234)(H,191,246)(H,192,250)(H,193,251)(H,194,214)(H,195,223)(H,196,224)(H,197,237)(H,198,244)(H,199,247)(H,200,252)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,254,255)(H4,164,165,166)/t72-,73+,74+,75+,76+,77+,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,116-,117-,118-,119-,120-,121-,122-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of MASP2 (unknown origin)-induced lectin pathway by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM171268
PNG
(US9085555, 698)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12+,16+,17-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of factor D in human serum assessed as decrease in lysis of human erythrocytes after 1 hr

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM171268
PNG
(US9085555, 698)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12+,16+,17-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of factor D in human serum assessed as decrease in C3 deposition on human erythrocytes after 1 hr

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50201566
PNG
(CHEMBL2220483)
Show SMILES NC(=N)c1cc2ccc(OC(=O)c3cccs3)cc2s1
Show InChI InChI=1S/C14H10N2O2S2/c15-13(16)12-6-8-3-4-9(7-11(8)20-12)18-14(17)10-2-1-5-19-10/h1-7H,(H3,15,16)
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n/an/a 96n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human factor D esterolytic activity using benzyloxycarbonyl-Lys-thiobenzyl as substrate

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Rattus norvegicus)		BDBM50462091
PNG
(CHEMBL4241950)
Show SMILES CC(=O)Oc1ccc(cc1C(O)=O)-c1ccc(OC(C)=O)c(c1)C(O)=O
Show InChI InChI=1S/C18H14O8/c1-9(19)25-15-5-3-11(7-13(15)17(21)22)12-4-6-16(26-10(2)20)14(8-12)18(23)24/h3-8H,1-2H3,(H,21,22)(H,23,24)
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n/an/a 100n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of factor D in zymogen-activated rat serum assessed as decrease in human erythrocyte lysis

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50462091
PNG
(CHEMBL4241950)
Show SMILES CC(=O)Oc1ccc(cc1C(O)=O)-c1ccc(OC(C)=O)c(c1)C(O)=O
Show InChI InChI=1S/C18H14O8/c1-9(19)25-15-5-3-11(7-13(15)17(21)22)12-4-6-16(26-10(2)20)14(8-12)18(23)24/h3-8H,1-2H3,(H,21,22)(H,23,24)
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n/an/a 100n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of factor D in zymogen-activated human serum assessed as decrease in human erythrocyte lysis

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50462089
PNG
(CHEMBL4243237)
Show SMILES CC(=O)Oc1ccc(Cc2ccc(OC(C)=O)c(c2)C(O)=O)cc1C(O)=O
Show InChI InChI=1S/C19H16O8/c1-10(20)26-16-5-3-12(8-14(16)18(22)23)7-13-4-6-17(27-11(2)21)15(9-13)19(24)25/h3-6,8-9H,7H2,1-2H3,(H,22,23)(H,24,25)
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The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of factor D in zymogen-activated human serum assessed as decrease in human erythrocyte lysis

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Rattus norvegicus)		BDBM50462089
PNG
(CHEMBL4243237)
Show SMILES CC(=O)Oc1ccc(Cc2ccc(OC(C)=O)c(c2)C(O)=O)cc1C(O)=O
Show InChI InChI=1S/C19H16O8/c1-10(20)26-16-5-3-12(8-14(16)18(22)23)7-13-4-6-17(27-11(2)21)15(9-13)19(24)25/h3-6,8-9H,7H2,1-2H3,(H,22,23)(H,24,25)
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n/an/a 100n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of factor D in zymogen-activated rat serum assessed as decrease in human erythrocyte lysis

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Integrin alpha-M/beta-2


(Homo sapiens (Human))		BDBM50462087
PNG
(CHEMBL4243248)
Show SMILES [Cl-].CC[n+]1c(\C=C\C=C\N2CCCc3ccccc23)sc2ccc3ccccc3c12
Show InChI InChI=1S/C26H25N2S/c1-2-28-25(29-24-17-16-20-10-3-5-13-22(20)26(24)28)15-7-8-18-27-19-9-12-21-11-4-6-14-23(21)27/h3-8,10-11,13-18H,2,9,12,19H2,1H3/q+1
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n/an/a 140n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C3bi-AP binding to CR3 derived from human PMN

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM171268
PNG
(US9085555, 698)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12+,16+,17-/m0/s1
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n/an/a 144n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of factor D in human plasma assessed as decrease in alternative pathway-mediated MAC formation preincubated for 30 mins measured after 30 ...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))		BDBM50322650
PNG
((S)-2-(2-(2,2-diphenylethoxy)acetamido)-5-guanidin...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6](-c1ccccc1)-c1ccccc1)-[#6](-[#8])=O
Show InChI InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of 125I-C3a from human C3aR expressed in RBL-2H3 cells

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 1


(Homo sapiens)		BDBM50462099
PNG
(CHEMBL4246684)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C68H101N17O21S2/c1-5-35(4)54(66(104)84-24-8-11-48(84)61(99)76-43(67(105)106)28-52(91)92)82-60(98)47(33-108)80-63(101)53(34(2)3)81-62(100)49-12-7-23-83(49)65(103)50-13-9-25-85(50)64(102)42(27-37-16-20-39(89)21-17-37)75-58(96)45(31-87)77-55(93)40(10-6-22-72-68(70)71)74-57(95)44(30-86)78-59(97)46(32-107)79-56(94)41(73-51(90)29-69)26-36-14-18-38(88)19-15-36/h14-21,34-35,40-50,53-54,86-89,107-108H,5-13,22-33,69H2,1-4H3,(H,73,90)(H,74,95)(H,75,96)(H,76,99)(H,77,93)(H,78,97)(H,79,94)(H,80,101)(H,81,100)(H,82,98)(H,91,92)(H,105,106)(H4,70,71,72)/t35-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of MASP-1-mediated C3 deposition in human serum after 30 mins by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 2


(Homo sapiens)		BDBM50462102
PNG
(CHEMBL4240381)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C63H107N17O19S2/c1-9-32(6)47(75-45(83)26-64)57(93)73-40(29-100)53(89)72-38(27-81)51(87)68-35(16-12-20-67-63(65)66)50(86)71-39(28-82)52(88)69-36(24-31(4)5)59(95)80-23-15-19-44(80)60(96)78-21-13-18-43(78)56(92)76-48(33(7)10-2)58(94)74-41(30-101)54(90)77-49(34(8)11-3)61(97)79-22-14-17-42(79)55(91)70-37(62(98)99)25-46(84)85/h31-44,47-49,81-82,100-101H,9-30,64H2,1-8H3,(H,68,87)(H,69,88)(H,70,91)(H,71,86)(H,72,89)(H,73,93)(H,74,94)(H,75,83)(H,76,92)(H,77,90)(H,84,85)(H,98,99)(H4,65,66,67)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,47-,48-,49-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of MASP-2-mediated C4 deposition in human serum after 1 hr by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor B


(Homo sapiens (Human))		BDBM50462109
PNG
(CHEMBL4244153)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC=O |r|
Show InChI InChI=1S/C37H69N13O8/c1-20(2)16-26(32(56)45-22(5)29(53)47-24(30(54)44-19-51)12-10-14-42-35(38)39)49-34(58)28(18-37(7,8)9)50-33(57)27(17-21(3)4)48-31(55)25(46-23(6)52)13-11-15-43-36(40)41/h19-22,24-28H,10-18H2,1-9H3,(H,45,56)(H,46,52)(H,47,53)(H,48,55)(H,49,58)(H,50,57)(H4,38,39,42)(H4,40,41,43)(H,44,51,54)/t22-,24-,25-,26-,27-,28-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human factor B-induced cleavage of C3 after 3 hrs by coomassie brilliant blue staining-based gel electrophoresis

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))		BDBM50462104
PNG
(CHEMBL4248716)
Show SMILES NC(=N)NCCC[C@H](N1Cc2nc(sc2C1=O)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C24H25N5O3S/c25-24(26)27-13-7-12-18(23(31)32)29-14-17-20(22(29)30)33-21(28-17)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,18-19H,7,12-14H2,(H,31,32)(H4,25,26,27)/t18-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C3aR in HMDM assessed as inhibition of agonist-induced Ca2+ release

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Integrin alpha-M/beta-2


(Homo sapiens (Human))		BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a 330n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C3bi-AP binding to CR3 derived from human PMN

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C2


(Homo sapiens)		BDBM50462097
PNG
(CHEMBL4247125)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C=O |r|
Show InChI InChI=1S/C35H66N12O7/c1-19(2)15-26(31(52)42-22(7)29(50)44-24(18-48)11-9-13-40-34(36)37)46-33(54)28(17-21(5)6)47-32(53)27(16-20(3)4)45-30(51)25(43-23(8)49)12-10-14-41-35(38)39/h18-22,24-28H,9-17H2,1-8H3,(H,42,52)(H,43,49)(H,44,50)(H,45,51)(H,46,54)(H,47,53)(H4,36,37,40)(H4,38,39,41)/t22-,24-,25-,26-,27-,28-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Competitive/reversible inhibition of human C2 using Ac-SHLGLAR-pNA as substrate

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement component C9


(Homo sapiens)		BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES [#8]-[#6](=O)-[#6]-1=[#6]\[#6](-[#6]=[#6]-[#6]-1=O)=[#6](\c1ccc(-[#8])c(c1)-[#6](-[#8])=O)-c1ccc(-[#8])c(c1)-[#6](-[#8])=O |c:6,t:3|
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 500n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C9 binding to C5b678 in zymogen activated human serum assessed as suppression of human erythrocyte lysis after 1 hr by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C2


(Homo sapiens)		BDBM50462097
PNG
(CHEMBL4247125)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C=O |r|
Show InChI InChI=1S/C35H66N12O7/c1-19(2)15-26(31(52)42-22(7)29(50)44-24(18-48)11-9-13-40-34(36)37)46-33(54)28(17-21(5)6)47-32(53)27(16-20(3)4)45-30(51)25(43-23(8)49)12-10-14-41-35(38)39/h18-22,24-28H,9-17H2,1-8H3,(H,42,52)(H,43,49)(H,44,50)(H,45,51)(H,46,54)(H,47,53)(H4,36,37,40)(H4,38,39,41)/t22-,24-,25-,26-,27-,28-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human C2-mediated C3 processing after 24 hrs by SDS-PAGE

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement component C9


(Homo sapiens)		BDBM50462103
PNG
(CHEMBL4238111)
Show SMILES OC(=O)C1=C\C(C=CC1=O)=C(\c1ccc(O)c(c1)C(O)=O)c1cc(Cc2cc(cc(C(O)=O)c2O)C(c2ccc(O)c(c2)C(O)=O)c2ccc(O)c(c2)C(O)=O)cc(C(O)=O)c1O |c:6,t:3|
Show InChI InChI=1S/C45H30O18/c46-32-5-1-19(13-25(32)40(52)53)36(20-2-6-33(47)26(14-20)41(54)55)23-12-24(38(50)31(17-23)45(62)63)9-18-10-29(39(51)30(11-18)44(60)61)37(21-3-7-34(48)27(15-21)42(56)57)22-4-8-35(49)28(16-22)43(58)59/h1-8,10-17,36,46-48,50-51H,9H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b37-22-
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n/an/a 500n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C9 binding to C5b678 in zymogen activated human serum assessed as suppression of human erythrocyte lysis after 1 hr by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement component C9


(Homo sapiens)		BDBM50462092
PNG
(CHEMBL4242254)
Show SMILES OC(=O)C1=C\C(=C/c2cc(cc(C(O)=O)c2O)C(c2ccc(O)c(c2)C(O)=O)c2ccc(O)c(c2)C(O)=O)C=CC1=O |c:41,t:3|
Show InChI InChI=1S/C30H20O12/c31-22-4-1-13(8-18(22)27(35)36)7-17-9-16(12-21(26(17)34)30(41)42)25(14-2-5-23(32)19(10-14)28(37)38)15-3-6-24(33)20(11-15)29(39)40/h1-12,25,32-34H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/b13-7-
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n/an/a 500n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C9 binding to C5b678 in zymogen activated human serum assessed as suppression of human erythrocyte lysis after 1 hr by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))		BDBM50462100
PNG
(CHEMBL4247936)
Show SMILES CC(C)[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)C(=O)N1CC=CC1C(=O)NCc1ccc(s1)C(N)=N |r,c:21|
Show InChI InChI=1S/C24H27Cl2N5O3S/c1-13(2)21(30-20(32)11-15-16(25)5-3-6-17(15)26)24(34)31-10-4-7-18(31)23(33)29-12-14-8-9-19(35-14)22(27)28/h3-9,13,18,21H,10-12H2,1-2H3,(H3,27,28)(H,29,33)(H,30,32)/t18?,21-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human plasma C1r using Cbz-Gly-Arg-S-Bzl as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))		BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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n/an/a 800n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human serum C1r using AAME as substrate after 30 mins

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM50462100
PNG
(CHEMBL4247936)
Show SMILES CC(C)[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)C(=O)N1CC=CC1C(=O)NCc1ccc(s1)C(N)=N |r,c:21|
Show InChI InChI=1S/C24H27Cl2N5O3S/c1-13(2)21(30-20(32)11-15-16(25)5-3-6-17(15)26)24(34)31-10-4-7-18(31)23(33)29-12-14-8-9-19(35-14)22(27)28/h3-9,13,18,21H,10-12H2,1-2H3,(H3,27,28)(H,29,33)(H,30,32)/t18?,21-/m1/s1
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n/an/a 900n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human plasma C1s using Cbz-Gly-Arg-S-Bzl as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Integrin alpha-M/beta-2


(Homo sapiens (Human))		BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a 2.50E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at CR3 in carboxyfluorescein diacetate succiminidyl ester-labeled human PMN assessed as inhibition of TNF/PMA-stimulated adhesion...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Integrin alpha-M/beta-2


(Homo sapiens (Human))		BDBM50462087
PNG
(CHEMBL4243248)
Show SMILES [Cl-].CC[n+]1c(\C=C\C=C\N2CCCc3ccccc23)sc2ccc3ccccc3c12
Show InChI InChI=1S/C26H25N2S/c1-2-28-25(29-24-17-16-20-10-3-5-13-22(20)26(24)28)15-7-8-18-27-19-9-12-21-11-4-6-14-23(21)27/h3-8,10-11,13-18H,2,9,12,19H2,1H3/q+1
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n/an/a 2.50E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at CR3 in carboxyfluorescein diacetate succiminidyl ester-labeled human PMN assessed as inhibition of TNF/PMA-stimulated adhesion...

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Mannan-binding lectin serine protease 2


(Homo sapiens)		BDBM50462099
PNG
(CHEMBL4246684)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C68H101N17O21S2/c1-5-35(4)54(66(104)84-24-8-11-48(84)61(99)76-43(67(105)106)28-52(91)92)82-60(98)47(33-108)80-63(101)53(34(2)3)81-62(100)49-12-7-23-83(49)65(103)50-13-9-25-85(50)64(102)42(27-37-16-20-39(89)21-17-37)75-58(96)45(31-87)77-55(93)40(10-6-22-72-68(70)71)74-57(95)44(30-86)78-59(97)46(32-107)79-56(94)41(73-51(90)29-69)26-36-14-18-38(88)19-15-36/h14-21,34-35,40-50,53-54,86-89,107-108H,5-13,22-33,69H2,1-4H3,(H,73,90)(H,74,95)(H,75,96)(H,76,99)(H,77,93)(H,78,97)(H,79,94)(H,80,101)(H,81,100)(H,82,98)(H,91,92)(H,105,106)(H4,70,71,72)/t35-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of MASP-2-mediated C4 deposition in human serum after 1 hr by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C2


(Homo sapiens)		BDBM50462097
PNG
(CHEMBL4247125)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C=O |r|
Show InChI InChI=1S/C35H66N12O7/c1-19(2)15-26(31(52)42-22(7)29(50)44-24(18-48)11-9-13-40-34(36)37)46-33(54)28(17-21(5)6)47-32(53)27(16-20(3)4)45-30(51)25(43-23(8)49)12-10-14-41-35(38)39/h18-22,24-28H,9-17H2,1-8H3,(H,42,52)(H,43,49)(H,44,50)(H,45,51)(H,46,54)(H,47,53)(H4,36,37,40)(H4,38,39,41)/t22-,24-,25-,26-,27-,28-/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C2-mediated MAC formation in human serum by ELISA

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C3


(Homo sapiens (Human))		BDBM50241352
PNG
(2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[(2S...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(N)=O |r,wU:88.96,75.79,18.18,29.29,39.40,53.55,102.108,4.4,wD:84.99,67.71,14.102,2.2,9.8,101.105,(-5.76,-1.42,;-5.76,-2.96,;-4.43,-3.72,;-3.09,-2.95,;-4.42,-5.27,;-5.75,-6.05,;-3.08,-6.04,;-3.08,-7.58,;-1.76,-5.26,;-.43,-6.04,;-.43,-7.58,;.92,-8.35,;.93,-9.89,;2.26,-10.65,;2.28,-12.19,;3.62,-12.95,;4.95,-12.17,;4.93,-10.63,;6.27,-12.93,;6.29,-14.46,;4.96,-15.24,;4.97,-16.79,;3.64,-17.56,;3.65,-19.1,;2.33,-19.87,;4.99,-19.85,;7.6,-12.15,;8.94,-12.9,;10.26,-12.13,;8.95,-14.45,;7.63,-15.22,;7.64,-16.76,;6.4,-17.68,;6.9,-19.13,;8.43,-19.12,;8.89,-17.65,;10.28,-15.21,;11.61,-14.43,;11.61,-12.89,;12.96,-15.18,;12.96,-16.72,;14.3,-17.48,;14.48,-19,;15.98,-19.31,;16.74,-17.97,;15.7,-16.84,;14.29,-14.41,;14.26,-12.87,;12.92,-12.11,;15.6,-12.09,;16.93,-12.85,;18.27,-12.08,;19.59,-12.84,;19.25,-8.81,;20.78,-8.78,;21.57,-10.1,;20.98,-11.52,;22.14,-12.53,;23.46,-11.73,;24.92,-12.18,;26.04,-11.13,;25.7,-9.64,;24.22,-9.19,;23.11,-10.23,;18.29,-5.99,;16.94,-5.23,;16.94,-3.69,;15.6,-5.99,;15.61,-7.55,;14.83,-8.87,;15.6,-10.2,;13.29,-8.86,;14.26,-5.24,;12.93,-6.01,;12.94,-7.55,;11.6,-5.25,;11.59,-3.7,;12.92,-2.92,;12.93,-1.37,;11.6,-.61,;14.26,-.61,;10.26,-6,;8.92,-5.25,;8.92,-3.7,;7.59,-6.02,;6.25,-5.26,;4.92,-6.03,;4.91,-7.57,;3.58,-5.27,;2.25,-6.03,;.9,-5.28,;.9,-3.72,;3.58,-3.71,;4.9,-2.94,;2.23,-2.94,;7.6,-7.57,;8.93,-8.33,;6.26,-8.34,;.94,-12.96,;-.39,-12.21,;.96,-14.5,;-.37,-15.28,;-1.73,-14.51,;-3.08,-15.3,;-1.74,-12.94,;-.36,-16.85,;1,-17.63,;-1.71,-17.65,)|
Show InChI InChI=1S/C66H99N23O17S2/c1-8-32(6)50(68)63(104)86-46-27-108-107-26-45(62(103)89-53(33(7)90)54(69)95)85-56(97)39(14-11-17-74-66(70)71)80-59(100)43(20-36-24-73-29-78-36)83-58(99)42(19-35-23-72-28-77-35)79-48(92)25-76-55(96)41(18-34-22-75-38-13-10-9-12-37(34)38)82-60(101)44(21-49(93)94)84-57(98)40(15-16-47(67)91)81-64(105)51(30(2)3)88-65(106)52(31(4)5)87-61(46)102/h9-10,12-13,22-24,28-33,39-46,50-53,75,90H,8,11,14-21,25-27,68H2,1-7H3,(H2,67,91)(H2,69,95)(H,72,77)(H,73,78)(H,76,96)(H,79,92)(H,80,100)(H,81,105)(H,82,101)(H,83,99)(H,84,98)(H,85,97)(H,86,104)(H,87,102)(H,88,106)(H,89,103)(H,93,94)(H4,70,71,74)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-,53-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C3 (unknown origin)-binding to convertase of alternative pathway by hemolytic assay

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor B


(Homo sapiens (Human))		BDBM50242426
PNG
(Ac-SHLGLAR-H | CHEMBL504763)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C=O |r,wU:18.21,32.32,4.4,45.45,wD:40.41,8.15,(7.57,1.79,;7.57,.25,;8.91,-.52,;6.24,-.52,;6.24,-2.06,;4.9,-2.82,;3.56,-2.06,;3.56,-.52,;2.23,-2.83,;2.23,-4.37,;3.56,-5.13,;4.96,-4.51,;5.99,-5.66,;5.23,-6.99,;3.72,-6.66,;.89,-2.05,;-.44,-2.82,;-.44,-4.36,;-1.77,-2.06,;-1.77,-.52,;-.44,.25,;-3.09,-2.82,;-4.42,-2.06,;-5.75,-2.83,;-4.43,-.53,;7.57,-2.83,;7.57,-4.37,;8.9,-2.05,;10.23,-2.82,;11.56,-2.06,;11.56,-.52,;12.9,-2.83,;14.24,-2.07,;14.24,-.53,;15.58,.24,;15.58,1.78,;16.91,-.53,;15.58,-2.83,;15.58,-4.37,;16.91,-2.07,;18.25,-2.83,;18.25,-4.37,;19.58,-2.07,;19.58,-.53,;20.91,-2.83,;22.25,-2.07,;22.25,-.53,;23.58,.23,;23.58,1.77,;24.91,2.56,;24.94,4.1,;23.6,4.87,;26.25,4.87,;23.58,-2.84,;23.58,-4.38,)|
Show InChI InChI=1S/C34H58N12O9/c1-18(2)10-24(45-32(54)26(12-23-13-37-17-40-23)46-33(55)27(16-48)42-21(6)49)30(52)39-14-28(50)44-25(11-19(3)4)31(53)41-20(5)29(51)43-22(15-47)8-7-9-38-34(35)36/h13,15,17-20,22,24-27,48H,7-12,14,16H2,1-6H3,(H,37,40)(H,39,52)(H,41,53)(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,55)(H4,35,36,38)/t20-,22-,24-,25-,26-,27-/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human factor B-induced cleavage of C3 after 3 hrs by coomassie brilliant blue staining-based gel electrophoresis

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C2


(Homo sapiens)		BDBM50462097
PNG
(CHEMBL4247125)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C=O |r|
Show InChI InChI=1S/C35H66N12O7/c1-19(2)15-26(31(52)42-22(7)29(50)44-24(18-48)11-9-13-40-34(36)37)46-33(54)28(17-21(5)6)47-32(53)27(16-20(3)4)45-30(51)25(43-23(8)49)12-10-14-41-35(38)39/h18-22,24-28H,9-17H2,1-8H3,(H,42,52)(H,43,49)(H,44,50)(H,45,51)(H,46,54)(H,47,53)(H4,36,37,40)(H4,38,39,41)/t22-,24-,25-,26-,27-,28-/m0/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human serum C2-mediated lysis of antibody-sensitized sheep red blood cells after 30 mins by UV-Vis spectrophotometric method

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C3


(Homo sapiens (Human))		BDBM50241352
PNG
(2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[(2S...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(N)=O |r,wU:88.96,75.79,18.18,29.29,39.40,53.55,102.108,4.4,wD:84.99,67.71,14.102,2.2,9.8,101.105,(-5.76,-1.42,;-5.76,-2.96,;-4.43,-3.72,;-3.09,-2.95,;-4.42,-5.27,;-5.75,-6.05,;-3.08,-6.04,;-3.08,-7.58,;-1.76,-5.26,;-.43,-6.04,;-.43,-7.58,;.92,-8.35,;.93,-9.89,;2.26,-10.65,;2.28,-12.19,;3.62,-12.95,;4.95,-12.17,;4.93,-10.63,;6.27,-12.93,;6.29,-14.46,;4.96,-15.24,;4.97,-16.79,;3.64,-17.56,;3.65,-19.1,;2.33,-19.87,;4.99,-19.85,;7.6,-12.15,;8.94,-12.9,;10.26,-12.13,;8.95,-14.45,;7.63,-15.22,;7.64,-16.76,;6.4,-17.68,;6.9,-19.13,;8.43,-19.12,;8.89,-17.65,;10.28,-15.21,;11.61,-14.43,;11.61,-12.89,;12.96,-15.18,;12.96,-16.72,;14.3,-17.48,;14.48,-19,;15.98,-19.31,;16.74,-17.97,;15.7,-16.84,;14.29,-14.41,;14.26,-12.87,;12.92,-12.11,;15.6,-12.09,;16.93,-12.85,;18.27,-12.08,;19.59,-12.84,;19.25,-8.81,;20.78,-8.78,;21.57,-10.1,;20.98,-11.52,;22.14,-12.53,;23.46,-11.73,;24.92,-12.18,;26.04,-11.13,;25.7,-9.64,;24.22,-9.19,;23.11,-10.23,;18.29,-5.99,;16.94,-5.23,;16.94,-3.69,;15.6,-5.99,;15.61,-7.55,;14.83,-8.87,;15.6,-10.2,;13.29,-8.86,;14.26,-5.24,;12.93,-6.01,;12.94,-7.55,;11.6,-5.25,;11.59,-3.7,;12.92,-2.92,;12.93,-1.37,;11.6,-.61,;14.26,-.61,;10.26,-6,;8.92,-5.25,;8.92,-3.7,;7.59,-6.02,;6.25,-5.26,;4.92,-6.03,;4.91,-7.57,;3.58,-5.27,;2.25,-6.03,;.9,-5.28,;.9,-3.72,;3.58,-3.71,;4.9,-2.94,;2.23,-2.94,;7.6,-7.57,;8.93,-8.33,;6.26,-8.34,;.94,-12.96,;-.39,-12.21,;.96,-14.5,;-.37,-15.28,;-1.73,-14.51,;-3.08,-15.3,;-1.74,-12.94,;-.36,-16.85,;1,-17.63,;-1.71,-17.65,)|
Show InChI InChI=1S/C66H99N23O17S2/c1-8-32(6)50(68)63(104)86-46-27-108-107-26-45(62(103)89-53(33(7)90)54(69)95)85-56(97)39(14-11-17-74-66(70)71)80-59(100)43(20-36-24-73-29-78-36)83-58(99)42(19-35-23-72-28-77-35)79-48(92)25-76-55(96)41(18-34-22-75-38-13-10-9-12-37(34)38)82-60(101)44(21-49(93)94)84-57(98)40(15-16-47(67)91)81-64(105)51(30(2)3)88-65(106)52(31(4)5)87-61(46)102/h9-10,12-13,22-24,28-33,39-46,50-53,75,90H,8,11,14-21,25-27,68H2,1-7H3,(H2,67,91)(H2,69,95)(H,72,77)(H,73,78)(H,76,96)(H,79,92)(H,80,100)(H,81,105)(H,82,101)(H,83,99)(H,84,98)(H,85,97)(H,86,104)(H,87,102)(H,88,106)(H,89,103)(H,93,94)(H4,70,71,74)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-,53-/m0/s1
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n/an/a 6.30E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C3 (unknown origin)-binding to convertase of classical pathway by hemolytic assay

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM354268
PNG
((2S,4R)-1-(2-(3-acetyl- 5-(2-methylpyrimidin- 5-yl...)
Show SMILES CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(cc12)-c1cnc(C)nc1 |r|
Show InChI InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1
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n/an/an/a<1n/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to human factor D by SPR analysis

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C3


(Homo sapiens (Human))		BDBM50462101
PNG
(CHEMBL4241221)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(N)=O |r|
Show InChI InChI=1S/C77H113N23O17S2/c1-12-40(5)63(96-59(102)33-82-8)74(115)94-55-36-118-119-37-56(76(117)100(11)64(65(79)106)41(6)13-2)95-67(108)49(22-18-26-84-77(80)81)88-70(111)52(29-45-32-83-38-86-45)90-66(107)42(7)87-60(103)35-99(10)75(116)54(27-43-31-85-48-21-16-14-19-46(43)48)93-71(112)53(30-61(104)105)91-68(109)50(24-25-58(78)101)89-69(110)51(92-73(114)62(39(3)4)97-72(55)113)28-44-34-98(9)57-23-17-15-20-47(44)57/h14-17,19-21,23,31-32,34,38-42,49-56,62-64,82,85H,12-13,18,22,24-30,33,35-37H2,1-11H3,(H2,78,101)(H2,79,106)(H,83,86)(H,87,103)(H,88,111)(H,89,110)(H,90,107)(H,91,109)(H,92,114)(H,93,112)(H,94,115)(H,95,108)(H,96,102)(H,97,113)(H,104,105)(H4,80,81,84)/t40-,41-,42-,49-,50-,51-,52-,53-,54-,55-,56-,62-,63-,64-/m0/s1
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n/an/an/a 1.60n/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to C3b derived from human plasma by SPR analysis

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))		BDBM50462106
PNG
(CHEMBL3736108)
Show SMILES CC(C)C[C@H](NC(=O)c1c[nH]c2ccccc12)c1nc(co1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C24H31N7O5/c1-13(2)10-18(30-20(32)15-11-28-16-7-4-3-6-14(15)16)22-31-19(12-36-22)21(33)29-17(23(34)35)8-5-9-27-24(25)26/h3-4,6-7,11-13,17-18,28H,5,8-10H2,1-2H3,(H,29,33)(H,30,32)(H,34,35)(H4,25,26,27)/t17-,18-/m0/s1
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n/an/an/an/a 7n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at C3aR in HMDM assessed as induction of Ca2+ release measured for 5 mins by Fluo-3 AM dye-based fluorescence assay

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
Complement C3


(Homo sapiens (Human))		BDBM50462096
PNG
(CHEMBL4247287)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(N)=O |r|
Show InChI InChI=1S/C76H110N22O17S2/c1-12-39(5)62(86-42(8)99)73(113)93-55-35-116-117-36-56(75(115)98(11)63(64(78)104)40(6)13-2)94-66(106)49(22-18-26-82-76(79)80)87-69(109)52(29-45-32-81-37-84-45)89-65(105)41(7)85-59(101)34-97(10)74(114)54(27-43-31-83-48-21-16-14-19-46(43)48)92-70(110)53(30-60(102)103)90-67(107)50(24-25-58(77)100)88-68(108)51(91-72(112)61(38(3)4)95-71(55)111)28-44-33-96(9)57-23-17-15-20-47(44)57/h14-17,19-21,23,31-33,37-41,49-56,61-63,83H,12-13,18,22,24-30,34-36H2,1-11H3,(H2,77,100)(H2,78,104)(H,81,84)(H,85,101)(H,86,99)(H,87,109)(H,88,108)(H,89,105)(H,90,107)(H,91,112)(H,92,110)(H,93,113)(H,94,106)(H,95,111)(H,102,103)(H4,79,80,82)/t39-,40-,41-,49-,50-,51-,52-,53-,54-,55-,56-,61-,62-,63-/m0/s1
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n/an/an/a 2.30n/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to C3 derived from human plasma by ITC analysis

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))		BDBM50462105
PNG
(CHEMBL4239035)
Show SMILES NC(=N)NCCC[C@H](Nc1nccc2[nH]c(nc12)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C25H27N7O2/c26-25(27)29-14-7-12-19(24(33)34)31-23-21-18(13-15-28-23)30-22(32-21)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13,15,19-20H,7,12,14H2,(H,28,31)(H,30,32)(H,33,34)(H4,26,27,29)/t19-/m0/s1
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n/an/an/an/a 15n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at C3aR in HMDM assessed as induction of Ca2+ release

J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%