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Compile Data Set for Download or QSAR

Found 9 hits of ki for UniProtKB: P10210   
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
Capsid scaffolding protein


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)		BDBM59224
PNG
(Pepstatin analog, 12)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NCCc1ccc(Oc2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C53H76N6O11/c1-36(2)33-43(50(65)55-32-31-38-23-27-41(28-24-38)70-42-29-25-40(61)26-30-42)57-52(67)49(37(3)60)59-48(64)22-18-13-11-9-7-5-4-6-8-10-12-17-21-47(63)56-44(35-46(54)62)51(66)58-45(53(68)69)34-39-19-15-14-16-20-39/h14-16,19-20,23-30,36-37,43-45,49,60-61H,4-13,17-18,21-22,31-35H2,1-3H3,(H2,54,62)(H,55,65)(H,56,63)(H,57,67)(H,58,66)(H,59,64)(H,68,69)/t37?,43-,44-,45+,49-/m1/s1
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 96n/a 360n/an/an/an/a5.52n/a



Purdue University



Assay Description
A zhang-poorman assay confirms a competitive inhibition mechanism or inhibit HIV-1 PR as a dimerization or mixed type inhibitor.

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
Capsid scaffolding protein


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)		BDBM59223
PNG
(Pepstatin analog, 11)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NCCc1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C53H76N6O10/c1-37(2)34-43(50(64)55-33-32-39-28-30-42(31-29-39)69-41-24-18-15-19-25-41)57-52(66)49(38(3)60)59-48(63)27-21-13-11-9-7-5-4-6-8-10-12-20-26-47(62)56-44(36-46(54)61)51(65)58-45(53(67)68)35-40-22-16-14-17-23-40/h14-19,22-25,28-31,37-38,43-45,49,60H,4-13,20-21,26-27,32-36H2,1-3H3,(H2,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,67,68)/t38?,43-,44-,45+,49-/m1/s1
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 175n/a 730n/an/an/an/a5.52n/a



Purdue University



Assay Description
A zhang-poorman assay confirms a competitive inhibition mechanism or inhibit HIV-1 PR as a dimerization or mixed type inhibitor.

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
Capsid scaffolding protein


(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 |r|
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
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 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
Capsid scaffolding protein


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)		BDBM59220
PNG
(Pepstatin analog, 8)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NCCc1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C47H72N6O11/c1-31(2)27-35(44(60)49-26-25-34-23-24-38(55)39(56)29-34)51-46(62)43(32(3)54)53-42(59)22-18-13-11-9-7-5-4-6-8-10-12-17-21-41(58)50-36(30-40(48)57)45(61)52-37(47(63)64)28-33-19-15-14-16-20-33/h14-16,19-20,23-24,29,31-32,35-37,43,54-56H,4-13,17-18,21-22,25-28,30H2,1-3H3,(H2,48,57)(H,49,60)(H,50,58)(H,51,62)(H,52,61)(H,53,59)(H,63,64)/t32?,35-,36-,37+,43-/m1/s1
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 600n/a 2.90E+3n/an/an/an/a5.52n/a



Purdue University



Assay Description
A zhang-poorman assay confirms a competitive inhibition mechanism or inhibit HIV-1 PR as a dimerization or mixed type inhibitor.

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
Capsid scaffolding protein


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)		BDBM59222
PNG
(Pepstatin analog, 10)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NCCc1ccc(N)cc1 |r|
Show InChI InChI=1S/C47H73N7O9/c1-32(2)29-37(44(59)50-28-27-34-23-25-36(48)26-24-34)52-46(61)43(33(3)55)54-42(58)22-18-13-11-9-7-5-4-6-8-10-12-17-21-41(57)51-38(31-40(49)56)45(60)53-39(47(62)63)30-35-19-15-14-16-20-35/h14-16,19-20,23-26,32-33,37-39,43,55H,4-13,17-18,21-22,27-31,48H2,1-3H3,(H2,49,56)(H,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t33?,37-,38-,39+,43-/m1/s1
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 650n/a 2.50E+3n/an/an/an/a5.52n/a



Purdue University



Assay Description
A zhang-poorman assay confirms a competitive inhibition mechanism or inhibit HIV-1 PR as a dimerization or mixed type inhibitor.

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
Capsid scaffolding protein


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)		BDBM59219
PNG
(Pepstatin analog, 7)
Show SMILES COc1ccc(CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)C(C)O)cc1 |r|
Show InChI InChI=1S/C48H74N6O10/c1-33(2)30-38(45(59)50-29-28-35-24-26-37(64-4)27-25-35)52-47(61)44(34(3)55)54-43(58)23-19-14-12-10-8-6-5-7-9-11-13-18-22-42(57)51-39(32-41(49)56)46(60)53-40(48(62)63)31-36-20-16-15-17-21-36/h15-17,20-21,24-27,33-34,38-40,44,55H,5-14,18-19,22-23,28-32H2,1-4H3,(H2,49,56)(H,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34?,38-,39-,40+,44-/m1/s1
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 720n/a 2.70E+3n/an/an/an/a5.52n/a



Purdue University



Assay Description
A zhang-poorman assay confirms a competitive inhibition mechanism or inhibit HIV-1 PR as a dimerization or mixed type inhibitor.

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
Capsid scaffolding protein


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)		BDBM59216
PNG
(Pepstatin analog, 4)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NCCc1cccc(O)c1 |r|
Show InChI InChI=1S/C47H72N6O10/c1-32(2)28-37(44(59)49-27-26-35-22-19-23-36(55)29-35)51-46(61)43(33(3)54)53-42(58)25-18-13-11-9-7-5-4-6-8-10-12-17-24-41(57)50-38(31-40(48)56)45(60)52-39(47(62)63)30-34-20-15-14-16-21-34/h14-16,19-23,29,32-33,37-39,43,54-55H,4-13,17-18,24-28,30-31H2,1-3H3,(H2,48,56)(H,49,59)(H,50,57)(H,51,61)(H,52,60)(H,53,58)(H,62,63)/t33?,37-,38-,39+,43-/m1/s1
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 1.13E+3n/a 4.40E+3n/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
Capsid scaffolding protein


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)		BDBM59217
PNG
(Pepstatin analog, 5)
Show SMILES COc1cccc(CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)C(C)O)c1 |r|
Show InChI InChI=1S/C48H74N6O10/c1-33(2)29-38(45(59)50-28-27-36-23-20-24-37(30-36)64-4)52-47(61)44(34(3)55)54-43(58)26-19-14-12-10-8-6-5-7-9-11-13-18-25-42(57)51-39(32-41(49)56)46(60)53-40(48(62)63)31-35-21-16-15-17-22-35/h15-17,20-24,30,33-34,38-40,44,55H,5-14,18-19,25-29,31-32H2,1-4H3,(H2,49,56)(H,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34?,38-,39-,40+,44-/m1/s1
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 1.29E+3n/a 4.90E+3n/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
Capsid scaffolding protein


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)		BDBM59214
PNG
(Pepstatin analog, 2)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C48H73N7O10/c1-32(2)28-37(45(61)52-36(44(50)60)29-34-22-16-14-17-23-34)53-47(63)43(33(3)56)55-42(59)27-21-13-11-9-7-5-4-6-8-10-12-20-26-41(58)51-38(31-40(49)57)46(62)54-39(48(64)65)30-35-24-18-15-19-25-35/h14-19,22-25,32-33,36-39,43,56H,4-13,20-21,26-31H2,1-3H3,(H2,49,57)(H2,50,60)(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,59)(H,64,65)/t33?,36-,37-,38+,39+,43-/m0/s1
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 3.00E+3n/a 5.90E+3n/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