BindingDB logo
myBDB logout

3 similar compounds to monomer 87059

Compile data set for download or QSAR
Wt: 604.7
BDBM32804
Wt: 288.4
BDBM50098863

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 32804,50098863   
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 XI


(Homo sapiens (Human))
BDBM32804
PNG
(2-[[(1S)-1-[[(1S)-1-[(1-formyl-4-guanidino-butyl)c...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(O)=O)C(=O)NC(CCCN=C(N)N)C=O
Show InChI InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18?,19-,20?,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PCBioAssay
n/an/a 3.81E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
Factor XIa (0.23 ug/mL) was incubated with Boc-Glu-Ala-Arg-AMC substrate (15 uM) in 10 uL of assay buffer for 2 hr at room temperature. Read fluoresc...


PubChem Bioassay (2008)


Article DOI: 10.1080/14756360310001650200
BindingDB Entry DOI: 10.7270/Q2H993J6
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32804
PNG
(2-[[(1S)-1-[[(1S)-1-[(1-formyl-4-guanidino-butyl)c...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(O)=O)C(=O)NC(CCCN=C(N)N)C=O
Show InChI InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18?,19-,20?,21-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.87E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50098863
PNG
(CHEMBL3334796)
Show SMILES CN(C)CCC(N1CCCC1)c1csc2ccccc12
Show InChI InChI=1S/C17H24N2S/c1-18(2)12-9-16(19-10-5-6-11-19)15-13-20-17-8-4-3-7-14(15)17/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 986n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting


Eur J Med Chem 86: 219-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.045
BindingDB Entry DOI: 10.7270/Q2RX9DTW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098863
PNG
(CHEMBL3334796)
Show SMILES CN(C)CCC(N1CCCC1)c1csc2ccccc12
Show InChI InChI=1S/C17H24N2S/c1-18(2)12-9-16(19-10-5-6-11-19)15-13-20-17-8-4-3-7-14(15)17/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 250n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting


Eur J Med Chem 86: 219-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.045
BindingDB Entry DOI: 10.7270/Q2RX9DTW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50098863
PNG
(CHEMBL3334796)
Show SMILES CN(C)CCC(N1CCCC1)c1csc2ccccc12
Show InChI InChI=1S/C17H24N2S/c1-18(2)12-9-16(19-10-5-6-11-19)15-13-20-17-8-4-3-7-14(15)17/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 425n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting


Eur J Med Chem 86: 219-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.045
BindingDB Entry DOI: 10.7270/Q2RX9DTW
More data for this
Ligand-Target Pair