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Compile Data Set for Download or QSAR

Found 2 hits of ki for UniProtKB: P48740   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
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
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
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