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PubMed code 1766005

Compile data set for download or QSAR
Found 5 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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50008679
PNG
(4-[2-(9-Aminomethyl-6,10-dioxo-octahydro-pyridazin...)
Show SMILES CCC(C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC1CCCN2N1C(=O)C(CN)CCC2=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C38H59N7O7/c1-3-24(2)35(37(51)42-30(36(40)50)20-26-13-8-5-9-14-26)43-33(48)22-31(46)29(19-25-11-6-4-7-12-25)41-32(47)21-28-15-10-18-44-34(49)17-16-27(23-39)38(52)45(28)44/h5,8-9,13-14,24-25,27-31,35,46H,3-4,6-7,10-12,15-23,39H2,1-2H3,(H2,40,50)(H,41,47)(H,42,51)(H,43,48)/t24?,27?,28?,29-,30-,31-,35-/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem
PubMed
n/an/a 26n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Concentration required to inhibit HIV-1 protease activity calculated from plots of % inhibition vs inhibitor concentration

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50008681
PNG
(4-{2-[9-(Benzylamino-methyl)-6,10-dioxo-1,4,7,8,9,...)
Show SMILES CCC(C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)CC1C=CCN2N1C(=O)C(CNCc1ccccc1)CCC2=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C42H59N7O7/c1-5-28(4)39(41(55)46-34(40(43)54)22-29-13-8-6-9-14-29)47-37(52)24-35(50)33(21-27(2)3)45-36(51)23-32-17-12-20-48-38(53)19-18-31(42(56)49(32)48)26-44-25-30-15-10-7-11-16-30/h6-17,27-28,31-35,39,44,50H,5,18-26H2,1-4H3,(H2,43,54)(H,45,51)(H,46,55)(H,47,52)/t28?,31?,32?,33-,34-,35-,39-/m0/s1
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PubMed
n/an/a 2.10E+4n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Concentration required to inhibit HIV-1 protease activity calculated from plots of % inhibition vs inhibitor concentration

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50368162
PNG
(CHEMBL1790846)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)CC1C=CCN2N1C(=O)C(CNCc1ccccc1)CCC2=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C43H60N6O8/c1-6-29(4)40(41(54)46-35(43(56)57-5)23-30-14-9-7-10-15-30)47-38(52)25-36(50)34(22-28(2)3)45-37(51)24-33-18-13-21-48-39(53)20-19-32(42(55)49(33)48)27-44-26-31-16-11-8-12-17-31/h7-18,28-29,32-36,40,44,50H,6,19-27H2,1-5H3,(H,45,51)(H,46,54)(H,47,52)/t29-,32?,33?,34-,35-,36-,40-/m0/s1
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n/an/a 1.40E+5n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Concentration required to inhibit HIV-1 protease activity calculated from plots of % inhibition vs inhibitor concentration

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50008680
PNG
(2-[2-(4-{2-[9-(Benzylamino-methyl)-6,10-dioxo-1,4,...)
Show SMILES CCC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1C=CCN2N1C(=O)C(CNCc1ccccc1)CCC2=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C46H58N6O8/c1-4-31(2)43(44(57)49-38(46(59)60-3)26-33-17-10-6-11-18-33)50-41(55)28-39(53)37(25-32-15-8-5-9-16-32)48-40(54)27-36-21-14-24-51-42(56)23-22-35(45(58)52(36)51)30-47-29-34-19-12-7-13-20-34/h5-21,31,35-39,43,47,53H,4,22-30H2,1-3H3,(H,48,54)(H,49,57)(H,50,55)/t31?,35?,36?,37-,38-,39-,43-/m0/s1
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PubMed
n/an/a 3.50E+5n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Concentration required to inhibit HIV-1 protease activity calculated from plots of % inhibition vs inhibitor concentration

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50368161
PNG
(CHEMBL1790845)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC1C=CCN2N1C(=O)C(CNCc1ccccc1)CCC2=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H62N6O8/c1-3-30(2)42(43(56)48-37(45(58)59)25-32-16-9-5-10-17-32)49-40(54)27-38(52)36(24-31-14-7-4-8-15-31)47-39(53)26-35-20-13-23-50-41(55)22-21-34(44(57)51(35)50)29-46-28-33-18-11-6-12-19-33/h5-6,9-13,16-20,30-31,34-38,42,46,52H,3-4,7-8,14-15,21-29H2,1-2H3,(H,47,53)(H,48,56)(H,49,54)(H,58,59)/t30-,34?,35?,36-,37-,38-,42-/m0/s1
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PC cid
PC sid
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PubMed
n/an/a 3.60E+5n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Concentration required to inhibit HIV-1 protease activity calculated from plots of % inhibition vs inhibitor concentration

Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%