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6 similar compounds to monomer 50181865

Wt: 352.2
BDBM50181866
Wt: 603.6
BDBM50190628
Wt: 318.3
BDBM50181864
Wt: 660.6
BDBM50190632
Wt: 472.6
BDBM50190669
Wt: 446.4
BDBM50229277

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50181866,50190628,50181864,50190632,50190669,50229277   
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
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50229277
PNG
(CHEMBL305631)
Show SMILES CC1=C(C#N)C(C(C(O)=O)=C(C[S+]([O-])c2ccccc2)N1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H17F3N2O3S/c1-13-16(11-26)19(15-9-5-6-10-17(15)22(23,24)25)20(21(28)29)18(27-13)12-31(30)14-7-3-2-4-8-14/h2-10,19,27H,12H2,1H3,(H,28,29)
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UniChem

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PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Affinity to bind dihydropyridine receptor (DHP receptor) by inhibiting the radioligand [3H]nitrendipine


Citation and Details

Article DOI: 10.1021/jm00111a047
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181864
PNG
(CHEMBL3818368)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3[N+]([O-])=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10N6O3S/c13-11-15-9-8(10(19)17-11)14-12(16-9)22-5-6-3-1-2-4-7(6)18(20)21/h1-4H,5H2,(H4,13,14,15,16,17,19)
PDB

UniProtKB/TrEMBL

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UniChem

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Article
PubMed
n/an/an/a 5.70E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181866
PNG
(CHEMBL3819638)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3Br)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10BrN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
PDB

UniProtKB/TrEMBL

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UniChem

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Article
PubMed
n/an/an/a 8.50E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50190669
PNG
(CHEMBL3983611)
Show SMILES CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O)C1(C)C
Show InChI InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19+,21-,22-,27-,28+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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UniChem

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Article
PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate after 3 mins by colorimetric analysis


J Nat Prod 79: 1365-72 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00090
BindingDB Entry DOI: 10.7270/Q27W6F46
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181866
PNG
(CHEMBL3819638)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3Br)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10BrN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
PDB

KEGG

GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 1.50E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50190628
PNG
(CHEMBL3827975)
Show SMILES N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
Show InChI InChI=1S/C30H33F4N5O4/c31-24-14-36-15-25(39-28(40)27(35)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20)23(24)12-11-22-13-37-21(16-42-22)17-43-29(41)38-18-30(32,33)34/h1-10,14-15,21-22,26-27,37H,11-13,16-18,35H2,(H,38,41)(H,39,40)/t21-,22+,27-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
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UniChem

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Article
PubMed
n/an/a 9.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by a...


ACS Med Chem Lett 7: 702-7 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00135
BindingDB Entry DOI: 10.7270/Q28W3G74
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50190632
PNG
(CHEMBL3827450)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
Show InChI InChI=1S/C33H36F4N4O6/c1-45-32(44)41-29(28(21-9-4-2-5-10-21)22-11-6-3-7-12-22)30(42)40-27-14-8-13-26(34)25(27)16-15-24-17-38-23(18-46-24)19-47-31(43)39-20-33(35,36)37/h2-14,23-24,28-29,38H,15-20H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t23-,24+,29-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
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PC sid
UniChem

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Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by a...


ACS Med Chem Lett 7: 702-7 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00135
BindingDB Entry DOI: 10.7270/Q28W3G74
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181864
PNG
(CHEMBL3818368)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3[N+]([O-])=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10N6O3S/c13-11-15-9-8(10(19)17-11)14-12(16-9)22-5-6-3-1-2-4-7(6)18(20)21/h1-4H,5H2,(H4,13,14,15,16,17,19)
PDB

KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 540n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair