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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Plasma kallikrein' and Ligand = 'BDBM50431213'   
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
Plasma kallikrein


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human recombinant polyhistidine-tagged plasma kallikrein expressed in Escherichia coli XL1 blue using Z-FR-AMC as substrate by fluorime...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human PK using Z-Phe-Arg-AMC as substrate assessed as residual activity by fluorometric analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair