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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Spindlin-1' and Ligand = 'BDBM50505575'   
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
Spindlin-1


(Homo sapiens)
BDBM50505575
PNG
(CHEMBL4476514)
Show SMILES O=C(N1CCC(CCN2CCCC2)CC1)c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccc(OCN3CCCC3)cc2)c1
Show InChI InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 3.00E+3n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of SPIN1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry


J Med Chem 62: 8996-9007 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00522
BindingDB Entry DOI: 10.7270/Q2JM2F0X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Spindlin-1


(Homo sapiens)
BDBM50505575
PNG
(CHEMBL4476514)
Show SMILES O=C(N1CCC(CCN2CCCC2)CC1)c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccc(OCN3CCCC3)cc2)c1
Show InChI InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 4.00E+3n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His-tagged SPIN1 (50 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociat...


J Med Chem 62: 9008-9025 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00562
BindingDB Entry DOI: 10.7270/Q27S7S2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)