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40 similar compounds to monomer 50062937

Compile data set for download or QSAR
Wt: 768.8
BDBM50041023
Wt: 768.8
BDBM50041032
Wt: 768.8
BDBM50041043
Wt: 737.8
BDBM50046378
Wt: 660.7
BDBM50284989
Wt: 473.5
BDBM50046438
Wt: 503.5
BDBM50046441
Wt: 433.5
BDBM50046445
Wt: 245.2
BDBM50046404
Wt: 321.7
BDBM50063069
Wt: 456.9
BDBM50062974
Wt: 543.1
BDBM50062981
Wt: 529.0
BDBM50062990
Wt: 379.4
BDBM50063013
Wt: 425.8
BDBM50063022
Displayed 1 to 15 (of 40 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50041023,50041032,50041043,50046378,50284989,50046438,50046441,50046445,50046404,50063069,50062974,50062981,50062990,50063013,50063022   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50046438
PNG
(CHEMBL3359592)
Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)C(C)(C)CNC1CC1
Show InChI InChI=1S/C27H31N5O3/c1-27(2,16-29-18-6-7-18)17-4-8-19(9-5-17)31-15-14-22-23(25(28)33)30-32(24(22)26(31)34)20-10-12-21(35-3)13-11-20/h4-5,8-13,18,29H,6-7,14-16H2,1-3H3,(H2,28,33)
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of purified human factor Xa


Bioorg Med Chem Lett 24: 3341-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.101
BindingDB Entry DOI: 10.7270/Q2Z039R1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50046441
PNG
(CHEMBL3314448)
Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)C(C)(C)CN1CCOCC1
Show InChI InChI=1S/C28H33N5O4/c1-28(2,18-31-14-16-37-17-15-31)19-4-6-20(7-5-19)32-13-12-23-24(26(29)34)30-33(25(23)27(32)35)21-8-10-22(36-3)11-9-21/h4-11H,12-18H2,1-3H3,(H2,29,34)
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0.0600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of purified human factor Xa


Bioorg Med Chem Lett 24: 3341-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.101
BindingDB Entry DOI: 10.7270/Q2Z039R1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041043
PNG
((1-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease


J Med Chem 37: 1035-54 (1994)


Article DOI: 10.1021/jm00034a001
BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50046445
PNG
(CHEMBL3314450)
Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)C(C)(C)CN
Show InChI InChI=1S/C24H27N5O3/c1-24(2,14-25)15-4-6-16(7-5-15)28-13-12-19-20(22(26)30)27-29(21(19)23(28)31)17-8-10-18(32-3)11-9-17/h4-11H,12-14,25H2,1-3H3,(H2,26,30)
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0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of purified human factor Xa


Bioorg Med Chem Lett 24: 3341-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.101
BindingDB Entry DOI: 10.7270/Q2Z039R1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041023
PNG
((1-{(1S,2S,3S,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease


J Med Chem 37: 1035-54 (1994)


Article DOI: 10.1021/jm00034a001
BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041032
PNG
((1-{(1S,2R,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37+,38+/m0/s1
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0.190n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease


J Med Chem 37: 1035-54 (1994)


Article DOI: 10.1021/jm00034a001
BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284989
PNG
(CHEMBL300705 | {(R)-2-Methyl-1-[(S)-1-((2R,3S)-3-{...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C35H44N6O7/c1-22(2)29(40-34(44)46-20-25-14-8-10-16-36-25)32(42)38-19-28-31(48-28)27(18-24-12-6-5-7-13-24)39-33(43)30(23(3)4)41-35(45)47-21-26-15-9-11-17-37-26/h5-17,22-23,27-31H,18-21H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t27-,28-,29-,30+,31+/m0/s1
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition activity against HIV-1 protease


Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50063022
PNG
(CHEMBL3398089)
Show SMILES Clc1ccccc1NC(=O)COc1ccccc1Cn1ccc(=O)n(CC=C)c1=O
Show InChI InChI=1S/C22H20ClN3O4/c1-2-12-26-21(28)11-13-25(22(26)29)14-16-7-3-6-10-19(16)30-15-20(27)24-18-9-5-4-8-17(18)23/h2-11,13H,1,12,14-15H2,(H,24,27)
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>1.00E+5n/an/an/an/an/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and...


Bioorg Med Chem 23: 1069-81 (2015)


Article DOI: 10.1016/j.bmc.2015.01.002
BindingDB Entry DOI: 10.7270/Q2RR20XW
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50063013
PNG
(CHEMBL3398083)
Show SMILES Cc1ccccc1NC(=O)COc1ccccc1Cn1ccc(=O)n(C)c1=O
Show InChI InChI=1S/C21H21N3O4/c1-15-7-3-5-9-17(15)22-19(25)14-28-18-10-6-4-8-16(18)13-24-12-11-20(26)23(2)21(24)27/h3-12H,13-14H2,1-2H3,(H,22,25)
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>1.00E+5n/an/an/an/an/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and...


Bioorg Med Chem 23: 1069-81 (2015)


Article DOI: 10.1016/j.bmc.2015.01.002
BindingDB Entry DOI: 10.7270/Q2RR20XW
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063069
PNG
(CHEMBL3398409)
Show SMILES Cc1cc(C(=O)NC(CC(O)=O)c2ccc(Cl)cc2)c(C)o1
Show InChI InChI=1S/C16H16ClNO4/c1-9-7-13(10(2)22-9)16(21)18-14(8-15(19)20)11-3-5-12(17)6-4-11/h3-7,14H,8H2,1-2H3,(H,18,21)(H,19,20)
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n/an/a 2.73E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50062990
PNG
(CHEMBL3397989)
Show SMILES CC1CN(Cc2ccc(F)cc2)CCN1CCCN(C(=O)C1CCN(CC1)C(C)=O)c1cccc(Cl)c1
Show InChI InChI=1S/C29H38ClFN4O2/c1-22-20-32(21-24-7-9-27(31)10-8-24)17-18-33(22)13-4-14-35(28-6-3-5-26(30)19-28)29(37)25-11-15-34(16-12-25)23(2)36/h3,5-10,19,22,25H,4,11-18,20-21H2,1-2H3
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n/an/a 25n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTE...


Bioorg Med Chem 23: 1157-68 (2015)


Article DOI: 10.1016/j.bmc.2014.12.052
BindingDB Entry DOI: 10.7270/Q2WH2RN7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50062981
PNG
(CHEMBL3397998)
Show SMILES CC(=O)N1CCC(CC1)C(=O)N(CCCN1CCCN(Cc2ccc(F)cc2)CC1)c1ccc(C)c(Cl)c1
Show InChI InChI=1S/C30H40ClFN4O2/c1-23-5-10-28(21-29(23)31)36(30(38)26-11-17-35(18-12-26)24(2)37)16-4-14-33-13-3-15-34(20-19-33)22-25-6-8-27(32)9-7-25/h5-10,21,26H,3-4,11-20,22H2,1-2H3
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n/an/a 906n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTE...


Bioorg Med Chem 23: 1157-68 (2015)


Article DOI: 10.1016/j.bmc.2014.12.052
BindingDB Entry DOI: 10.7270/Q2WH2RN7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50062974
PNG
(CHEMBL3397922)
Show SMILES COc1ccc(C(=O)Nc2ccc(OCCN(C)C)c(Cl)c2)c(c1O)-c1cccc(O)c1
Show InChI InChI=1S/C24H25ClN2O5/c1-27(2)11-12-32-20-9-7-16(14-19(20)25)26-24(30)18-8-10-21(31-3)23(29)22(18)15-5-4-6-17(28)13-15/h4-10,13-14,28-29H,11-12H2,1-3H3,(H,26,30)
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n/an/a 130n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay


Bioorg Med Chem 23: 1044-54 (2015)


Article DOI: 10.1016/j.bmc.2015.01.006
BindingDB Entry DOI: 10.7270/Q218385C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50046404
PNG
(CHEMBL3314417)
Show SMILES CNc1ccc(\C=C\c2c(F)cccc2F)cc1
Show InChI InChI=1S/C15H13F2N/c1-18-12-8-5-11(6-9-12)7-10-13-14(16)3-2-4-15(13)17/h2-10,18H,1H3/b10-7+
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n/an/a 4.91E+4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay


J Med Chem 57: 6083-91 (2014)


Article DOI: 10.1021/jm5004864
BindingDB Entry DOI: 10.7270/Q22R3T8G
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046378
PNG
(CHEMBL109371 | {1-[1-Benzyl-3-(2-benzyloxycarbonyl...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H51N5O7/c1-28(2)36(46-41(51)53-26-32-20-12-7-13-21-32)39(49)44-34(24-30-16-8-5-9-17-30)38(48)35(25-31-18-10-6-11-19-31)45-40(50)37(29(3)4)47-42(52)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,48H,24-27H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36+,37-,38-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


Article DOI: 10.1021/jm00055a003
BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041023
PNG
((1-{(1S,2S,3S,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38-/m0/s1
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n/an/an/an/a 120n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined


J Med Chem 37: 1035-54 (1994)


Article DOI: 10.1021/jm00034a001
BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041043
PNG
((1-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 20n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined


J Med Chem 37: 1035-54 (1994)


Article DOI: 10.1021/jm00034a001
BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041032
PNG
((1-{(1S,2R,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37+,38+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 50n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined


J Med Chem 37: 1035-54 (1994)


Article DOI: 10.1021/jm00034a001
BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair