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Articleid 50029087

Compile data set for download or QSAR
Found 6 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
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50281340
PNG
(5-{[(2-Chloro-ethyl)-ethyl-amino]-methyl}-3,3-diph...)
Show SMILES CCN(CCCl)CC1CC(C(=O)O1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H24ClNO2/c1-2-23(14-13-22)16-19-15-21(20(24)25-19,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3
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Article
n/an/a 3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in an HIV viral syncytium assay for inhibition of binding of recombinant CD4-gp120

Bioorg Med Chem Lett 3: 2851-2856 (1993)


Article DOI: 10.1016/S0960-894X(01)80778-2
BindingDB Entry DOI: 10.7270/Q2XP74VD
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50281340
PNG
(5-{[(2-Chloro-ethyl)-ethyl-amino]-methyl}-3,3-diph...)
Show SMILES CCN(CCCl)CC1CC(C(=O)O1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H24ClNO2/c1-2-23(14-13-22)16-19-15-21(20(24)25-19,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for ability to block the CD4-gp120 interaction measured by binding of [125I]-sCD4 to gp120

Bioorg Med Chem Lett 3: 2851-2856 (1993)


Article DOI: 10.1016/S0960-894X(01)80778-2
BindingDB Entry DOI: 10.7270/Q2XP74VD
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50281339
PNG
((S)-2-{(S)-2-[(4S,9S)-9-((R)-1-Amino-2-hydroxy-eth...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1NC(=O)[C@@H](CCC(=O)N[C@@H](CO)C1=O)[C@@H](N)CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H51N7O9/c1-21(2)16-27(33(49)41-31(22(3)46)35(51)38-18-24-12-8-5-9-13-24)40-34(50)29(17-23-10-6-4-7-11-23)43-36(52)28(20-45)39-30(47)15-14-25(26(37)19-44)32(48)42-43/h4-13,21-22,25-29,31,44-46H,14-20,37H2,1-3H3,(H,38,51)(H,39,47)(H,40,50)(H,41,49)(H,42,48)/t22-,25+,26+,27+,28+,29+,31+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of binding of soluble recombinant CD4-gp120 using ELISA assay

Bioorg Med Chem Lett 3: 2851-2856 (1993)


Article DOI: 10.1016/S0960-894X(01)80778-2
BindingDB Entry DOI: 10.7270/Q2XP74VD
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50281340
PNG
(5-{[(2-Chloro-ethyl)-ethyl-amino]-methyl}-3,3-diph...)
Show SMILES CCN(CCCl)CC1CC(C(=O)O1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H24ClNO2/c1-2-23(14-13-22)16-19-15-21(20(24)25-19,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for rate constant of binding to inhibit soluble recombinant CD4-gp120 ; value ranges form 4-20 uM

Bioorg Med Chem Lett 3: 2851-2856 (1993)


Article DOI: 10.1016/S0960-894X(01)80778-2
BindingDB Entry DOI: 10.7270/Q2XP74VD
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50280411
PNG
((R)-2-[((R)-1-Methoxyoxalyl-pyrrolidine-2-carbonyl...)
Show SMILES COC(=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H26N2O6/c1-31-24(30)22(28)26-14-8-13-20(26)21(27)25-19(15-17-9-4-2-5-10-17)23(29)32-16-18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,25,27)/t19-,20-/m1/s1
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MCE
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UniChem

Similars
Article
n/an/a 3.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of binding of soluble recombinant CD4-gp120 using ELISA assay

Bioorg Med Chem Lett 3: 2851-2856 (1993)


Article DOI: 10.1016/S0960-894X(01)80778-2
BindingDB Entry DOI: 10.7270/Q2XP74VD
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50281339
PNG
((S)-2-{(S)-2-[(4S,9S)-9-((R)-1-Amino-2-hydroxy-eth...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1NC(=O)[C@@H](CCC(=O)N[C@@H](CO)C1=O)[C@@H](N)CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H51N7O9/c1-21(2)16-27(33(49)41-31(22(3)46)35(51)38-18-24-12-8-5-9-13-24)40-34(50)29(17-23-10-6-4-7-11-23)43-36(52)28(20-45)39-30(47)15-14-25(26(37)19-44)32(48)42-43/h4-13,21-22,25-29,31,44-46H,14-20,37H2,1-3H3,(H,38,51)(H,39,47)(H,40,50)(H,41,49)(H,42,48)/t22-,25+,26+,27+,28+,29+,31+/m1/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
n/an/an/a 4.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of binding of soluble recombinant CD4-gp120 using ELISA assay

Bioorg Med Chem Lett 3: 2851-2856 (1993)


Article DOI: 10.1016/S0960-894X(01)80778-2
BindingDB Entry DOI: 10.7270/Q2XP74VD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%