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PDB code 4RSC

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Retinoid isomerohydrolase

  (526/533 = 99%)
(Homo sapiens (Human))
BDBM323415
PNG
(3-Amino-1-(3-(cyclohexylmethoxy)Phenyl)Propan-1-Ol...)
Show SMILES NCCC(O)c1cccc(OCC2CCCCC2)c1
Show InChI InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2
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PC sid
PDB
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US Patent
n/an/a<100n/an/an/an/an/an/a



ACUCELA INC.

US Patent


Assay Description
Isomerase inhibition reactions were performed essentially as described (Stecher et al., J. Biol. Chem. 274:8577-85 (1999); see also Golczak et al., P...


US Patent US10188615 (2019)


BindingDB Entry DOI: 10.7270/Q2NP26HC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid isomerohydrolase

  (526/533 = 99%)
(Homo sapiens (Human))
BDBM323419
PNG
((R)-3-Amino-1-(3-(Cyclohexylmethoxy)Phenyl)Propan-...)
Show SMILES NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1
Show InChI InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1
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MCE
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a<100n/an/an/an/an/an/a



ACUCELA INC.

US Patent


Assay Description
Isomerase inhibition reactions were performed essentially as described (Stecher et al., J. Biol. Chem. 274:8577-85 (1999); see also Golczak et al., P...


US Patent US10188615 (2019)


BindingDB Entry DOI: 10.7270/Q2NP26HC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid isomerohydrolase

  (532/533 > 99%)
(Bos taurus (Bovine))
BDBM323415
PNG
(3-Amino-1-(3-(cyclohexylmethoxy)Phenyl)Propan-1-Ol...)
Show SMILES NCCC(O)c1cccc(OCC2CCCCC2)c1
Show InChI InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2
PDB

UniProtKB/SwissProt

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Purchase

PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a<1.00E+3n/an/an/an/an/an/a



ACUCELA INC.

US Patent


Assay Description
Isomerase inhibition reactions were performed essentially as described (Stecher et al., J. Biol. Chem. 274:8577-85 (1999); see also Golczak et al., P...


US Patent US10188615 (2019)


BindingDB Entry DOI: 10.7270/Q2NP26HC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid isomerohydrolase

  (532/533 > 99%)
(Bos taurus (Bovine))
BDBM323419
PNG
((R)-3-Amino-1-(3-(Cyclohexylmethoxy)Phenyl)Propan-...)
Show SMILES NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1
Show InChI InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a<1.00E+3n/an/an/an/an/an/a



ACUCELA INC.

US Patent


Assay Description
Isomerase inhibition reactions were performed essentially as described (Stecher et al., J. Biol. Chem. 274:8577-85 (1999); see also Golczak et al., P...


US Patent US10188615 (2019)


BindingDB Entry DOI: 10.7270/Q2NP26HC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output