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BDBM50008383 CHEMBL408929::H-Ala-Asn-Ile-Ser-Phe-Lys-AspMet-GIn-Leu-Gly-Arg-OH

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Key: InChIKey=AOVXWGGECSBEAF-DMTKBSSASA-N

Data: 1 KI  1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50008383   
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
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50008383
PNG
(CHEMBL408929 | H-Ala-Asn-Ile-Ser-Phe-Lys-AspMet-GI...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C59H98N18O18S/c1-7-31(4)47(77-55(91)40(26-44(63)80)72-48(84)32(5)61)57(93)76-42(29-78)56(92)74-39(25-33-14-9-8-10-15-33)53(89)69-34(16-11-12-21-60)50(86)75-41(27-46(82)83)54(90)71-36(20-23-96-6)52(88)70-35(18-19-43(62)79)51(87)73-38(24-30(2)3)49(85)67-28-45(81)68-37(58(94)95)17-13-22-66-59(64)65/h8-10,14-15,30-32,34-42,47,78H,7,11-13,16-29,60-61H2,1-6H3,(H2,62,79)(H2,63,80)(H,67,85)(H,68,81)(H,69,89)(H,70,88)(H,71,90)(H,72,84)(H,73,87)(H,74,92)(H,75,86)(H,76,93)(H,77,91)(H,82,83)(H,94,95)(H4,64,65,66)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
220n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes


J Med Chem 35: 402-6 (1992)


Article DOI: 10.1021/jm00080a030
BindingDB Entry DOI: 10.7270/Q2HH6J1S
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50008383
PNG
(CHEMBL408929 | H-Ala-Asn-Ile-Ser-Phe-Lys-AspMet-GI...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C59H98N18O18S/c1-7-31(4)47(77-55(91)40(26-44(63)80)72-48(84)32(5)61)57(93)76-42(29-78)56(92)74-39(25-33-14-9-8-10-15-33)53(89)69-34(16-11-12-21-60)50(86)75-41(27-46(82)83)54(90)71-36(20-23-96-6)52(88)70-35(18-19-43(62)79)51(87)73-38(24-30(2)3)49(85)67-28-45(81)68-37(58(94)95)17-13-22-66-59(64)65/h8-10,14-15,30-32,34-42,47,78H,7,11-13,16-29,60-61H2,1-6H3,(H2,62,79)(H2,63,80)(H,67,85)(H,68,81)(H,69,89)(H,70,88)(H,71,90)(H,72,84)(H,73,87)(H,74,92)(H,75,86)(H,76,93)(H,77,91)(H,82,83)(H,94,95)(H4,64,65,66)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.30E+5n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vivo potency of the compound was determined as the maximal lysosomal myeloperoxidase (MPO) release in PMNL assay


J Med Chem 35: 402-6 (1992)


Article DOI: 10.1021/jm00080a030
BindingDB Entry DOI: 10.7270/Q2HH6J1S
More data for this
Ligand-Target Pair