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PubMed code 1697345

Compile data set for download or QSAR
Found 3 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 reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50007907
PNG
(CHEMBL3350647 | CHEMBL82166 | alpha,beta-methylene...)
Show SMILES CC1C(=O)NC(=O)N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COCP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C1=C
Show InChI InChI=1S/C12H20N5O13P3/c1-6-7(2)17(12(19)14-11(6)18)10-3-8(15-16-13)9(28-10)4-27-5-31(20,21)29-33(25,26)30-32(22,23)24/h6,8-10H,2-5H2,1H3,(H,20,21)(H,25,26)(H,14,18,19)(H2,22,23,24)/t6?,8-,9+,10+/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the 50% inhibitory concentration on human immunodeficiency virus associated reverse transcriptase

J Med Chem 33: 2481-7 (1990)


Article DOI: 10.1021/jm00171a023
BindingDB Entry DOI: 10.7270/Q2X63NKP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50007910
PNG
(CHEMBL3350644 | CHEMBL83277 | beta,gama-methylene ...)
Show SMILES CC1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COCP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC(=O)C1=C
Show InChI InChI=1S/C12H20N5O13P3/c1-6-7(2)17(12(19)14-11(6)18)10-3-8(15-16-13)9(28-10)4-27-5-31(20,21)29-33(25,26)30-32(22,23)24/h7-10H,1,3-5H2,2H3,(H,20,21)(H,25,26)(H,14,18,19)(H2,22,23,24)/t7?,8-,9+,10+/m0/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the 50% inhibitory concentration on human immunodeficiency virus associated reverse transcriptase

J Med Chem 33: 2481-7 (1990)


Article DOI: 10.1021/jm00171a023
BindingDB Entry DOI: 10.7270/Q2X63NKP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50368139
PNG
(CHEMBL1744103 | CHEMBL3350582)
Show SMILES [Na+].CC1CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COCP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O2)C(=O)NC1=O
Show InChI InChI=1/C11H20N5O13P3.Na/c1-6-3-16(11(18)13-10(6)17)9-2-7(14-15-12)8(27-9)4-26-5-30(19,20)28-32(24,25)29-31(21,22)23;/h6-9H,2-5H2,1H3,(H,19,20)(H,24,25)(H,13,17,18)(H2,21,22,23);/q;+1/p-1/t6?,7-,8+,9+;/s2
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n/an/a 3.22E+5n/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the 50% inhibitory concentration on human immunodeficiency virus associated reverse transcriptase

J Med Chem 33: 2481-7 (1990)


Article DOI: 10.1021/jm00171a023
BindingDB Entry DOI: 10.7270/Q2X63NKP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%