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PubMed code 17918821

Compile data set for download or QSAR
Found 2 hits of Enzyme Inhibition Constant Data   
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
Capsid protein


(Hepatitis B virus)		BDBM50371196
PNG
(CHEMBL236749)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C45H57N9O11/c1-3-25(2)38(45(64)65)54-42(61)34(21-37(47)57)51-44(63)36(24-56)53-41(60)33(19-27-14-8-5-9-15-27)49-40(59)32(18-26-12-6-4-7-13-26)50-43(62)35(23-55)52-39(58)30(46)20-28-22-48-31-17-11-10-16-29(28)31/h4-17,22,25,30,32-36,38,48,55-56H,3,18-21,23-24,46H2,1-2H3,(H2,47,57)(H,49,59)(H,50,62)(H,51,63)(H,52,58)(H,53,60)(H,54,61)(H,64,65)/t25-,30-,32-,33-,34-,35-,36-,38-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 1.85E+4n/an/an/an/an/a



Universiti Putra Malaysia

Curated by ChEMBL


Assay Description
Binding affinity to HBcAg

J Med Chem 50: 5620-6 (2007)


Article DOI: 10.1021/jm070468d
BindingDB Entry DOI: 10.7270/Q2X92C46
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus)		BDBM50371195
PNG
(CHEMBL395636)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(O)=O |wU:4.4,19.19,67.67,36.36,wD:88.89,44.44,56.56,30.30,75.75,9.8,(-6.25,2.56,;-7.59,1.79,;-7.59,.28,;-8.93,-.5,;-8.93,-2.05,;-10.29,-2.78,;-7.6,-2.82,;-7.6,-4.34,;-6.28,-2.03,;-4.95,-2.82,;-4.95,-4.37,;-3.64,-5.12,;-2.25,-4.53,;-1.23,-5.67,;-2.01,-6.99,;-3.51,-6.66,;-3.63,-2.06,;-3.63,-.54,;-2.26,-2.75,;-.91,-2.02,;-.91,-.5,;.44,.28,;.44,1.79,;1.76,2.58,;1.74,4.12,;.42,4.88,;3.12,4.92,;.44,-2.79,;.44,-4.34,;1.75,-1.99,;3.07,-2.79,;3.07,-4.34,;4.38,-5.07,;4.38,-2.04,;4.38,-.52,;5.72,-2.78,;7.06,-2.01,;7.06,-.5,;8.4,.27,;8.4,1.79,;9.75,-.5,;8.4,-2.79,;8.4,-4.34,;9.73,-2.01,;11.07,-2.77,;11.07,-4.32,;12.38,-5.08,;12.38,-6.63,;13.69,-4.32,;12.38,-2.01,;12.38,-.5,;13.72,-2.77,;15.06,-2,;16.4,-2.78,;16.4,-4.33,;17.73,-1.99,;19.06,-2.78,;19.06,-4.33,;20.36,-5.08,;20.36,-6.63,;21.69,-7.42,;21.71,-8.96,;20.36,-9.75,;23.04,-9.71,;20.36,-2.02,;20.36,-.5,;21.7,-2.78,;23.04,-2.01,;23.04,-.51,;24.39,.28,;24.39,1.79,;25.73,2.56,;24.39,-2.79,;24.39,-4.34,;25.72,-2.02,;27.05,-2.79,;27.05,-4.34,;28.37,-5.09,;28.37,-6.65,;29.68,-7.41,;29.66,-8.95,;28.37,-2.03,;28.37,-.52,;29.7,-2.81,;31.03,-2.04,;32.38,-2.81,;32.38,-4.36,;33.71,-2.04,;35.04,-2.8,;35.04,-4.36,;36.35,-2.05,;37.7,-2.83,;36.35,-.54,)|
Show InChI InChI=1S/C56H101N21O14S2/c1-30(2)22-39(47(83)67-27-44(80)70-36(13-10-18-64-55(59)60)48(84)73-38(16-21-93-7)50(86)71-35(12-8-9-17-57)46(82)66-26-43(79)69-32(5)54(90)91)75-51(87)40(23-31(3)4)76-53(89)42(28-78)77-49(85)37(14-11-19-65-56(61)62)72-52(88)41(24-33-25-63-29-68-33)74-45(81)34(58)15-20-92-6/h25,29-32,34-42,78H,8-24,26-28,57-58H2,1-7H3,(H,63,68)(H,66,82)(H,67,83)(H,69,79)(H,70,80)(H,71,86)(H,72,88)(H,73,84)(H,74,81)(H,75,87)(H,76,89)(H,77,85)(H,90,91)(H4,59,60,64)(H4,61,62,65)/t32-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 7.94E+4n/an/an/an/an/a



Universiti Putra Malaysia

Curated by ChEMBL


Assay Description
Binding affinity to HBcAg

J Med Chem 50: 5620-6 (2007)


Article DOI: 10.1021/jm070468d
BindingDB Entry DOI: 10.7270/Q2X92C46
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%