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BDBM50396163 CHEMBL2171880

SMILES: CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(O)=O

InChI Key: InChIKey=BVRWWHKWGPOKPN-NXOPMQQOSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50396163   
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
Kallikrein 2


(Homo sapiens (Human))
BDBM50396163
PNG
(CHEMBL2171880)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(O)=O |r,wU:38.40,16.24,3.3,58.60,77.82,wD:27.35,7.12,44.44,72.77,(20.21,-46.05,;18.87,-46.82,;17.54,-46.05,;18.87,-48.35,;17.54,-49.12,;16.21,-48.35,;16.21,-46.81,;14.88,-49.12,;14.88,-50.66,;16.21,-51.43,;16.21,-52.97,;17.54,-53.74,;17.54,-55.29,;13.54,-48.35,;12.21,-49.12,;12.21,-50.66,;10.87,-48.35,;10.87,-46.81,;12.21,-46.04,;13.54,-46.81,;14.88,-46.04,;14.88,-44.5,;13.55,-43.73,;12.21,-44.5,;9.54,-49.11,;8.21,-48.34,;8.21,-46.81,;6.87,-49.11,;6.87,-50.65,;8.21,-51.42,;8.21,-52.97,;9.53,-53.73,;9.53,-55.28,;8.2,-56.05,;10.86,-56.05,;5.54,-48.34,;4.21,-49.11,;4.21,-50.65,;2.87,-48.34,;2.87,-46.8,;1.54,-49.11,;20.21,-49.13,;20.21,-50.67,;21.55,-48.36,;22.88,-49.13,;22.88,-50.68,;24.21,-51.44,;25.62,-50.82,;26.65,-51.97,;25.87,-53.3,;26.34,-54.77,;25.32,-55.91,;23.81,-55.58,;23.34,-54.12,;24.36,-52.98,;24.21,-48.36,;24.21,-46.82,;25.54,-49.14,;26.88,-48.36,;26.88,-46.83,;28.22,-46.05,;29.62,-46.69,;30.65,-45.54,;29.89,-44.21,;30.36,-42.75,;29.33,-41.6,;27.82,-41.92,;27.35,-43.39,;28.38,-44.53,;28.22,-49.13,;28.22,-50.68,;29.55,-48.37,;30.88,-49.14,;30.88,-50.68,;32.21,-48.37,;32.21,-46.84,;33.55,-49.14,;34.88,-48.38,;34.88,-46.84,;36.22,-49.15,;36.22,-50.69,;37.54,-48.38,;38.88,-49.15,;40.21,-48.38,;41.55,-49.15,;40.21,-46.84,)|
Show InChI InChI=1S/C59H82N16O11/c1-32(2)49(75-54(82)43(22-13-14-24-60)71-56(84)45(26-36-16-7-6-8-17-36)72-53(81)44(70-50(78)33(3)61)23-15-25-64-59(62)63)58(86)74-47(28-38-30-66-42-21-12-10-19-40(38)42)57(85)73-46(27-37-29-65-41-20-11-9-18-39(37)41)55(83)69-35(5)52(80)68-34(4)51(79)67-31-48(76)77/h6-12,16-21,29-30,32-35,43-47,49,65-66H,13-15,22-28,31,60-61H2,1-5H3,(H,67,79)(H,68,80)(H,69,83)(H,70,78)(H,71,84)(H,72,81)(H,73,85)(H,74,86)(H,75,82)(H,76,77)(H4,62,63,64)/t33-,34-,35-,43-,44-,45-,46-,47-,49-/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
1.41E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of human KLK2 after 1 hr by phage-display based Immunofluorometric Assay


J Med Chem 55: 6669-86 (2012)


Article DOI: 10.1021/jm300407t
More data for this
Ligand-Target Pair