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BDBM59213 Pepstatin analog, 1

SMILES: CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(C)O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(N)O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=BCOLDJXDDMYENJ-DRHARVDYSA-N

Data: 1 KI  1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 59213   
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
Human herpesvirus 1 protease


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM59213
PNG
(Pepstatin analog, 1)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(C)O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(N)O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C78H122N14O20/c1-9-46(6)65(74(106)91-66(47(7)94)75(107)84-54(38-44(2)3)69(101)87-57(78(111)112)40-50-42-81-52-31-26-25-30-51(50)52)89-68(100)53(35-36-60(79)96)83-72(104)59-32-27-37-92(59)63(99)34-24-19-17-15-13-11-10-12-14-16-18-23-33-62(98)82-58(43-93)71(103)90-67(48(8)95)76(108)88-64(45(4)5)73(105)85-55(41-61(80)97)70(102)86-56(77(109)110)39-49-28-21-20-22-29-49/h20-22,25-26,28-31,42,44-48,53-59,61,64-67,81,93-95,97H,9-19,23-24,27,32-41,43,80H2,1-8H3,(H2,79,96)(H,82,98)(H,83,104)(H,84,107)(H,85,105)(H,86,102)(H,87,101)(H,88,108)(H,89,100)(H,90,103)(H,91,106)(H,109,110)(H,111,112)/t46?,47?,48?,53-,54-,55-,56-,57?,58+,59?,61?,64+,65-,66-,67+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
220n/a 350n/an/an/an/a5.52n/a



Purdue University



Assay Description
The competitive assay requires two inhibitors to act by a purely competitive mechanism, whereas the binding site of on the inhibitors has been establ...


Chem Biol 12: 439-44 (2005)


Article DOI: 10.1016/j.chembiol.2005.02.004
BindingDB Entry DOI: 10.7270/Q2JD4V68
More data for this
Ligand-Target Pair