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BDBM424912 2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclopropyl)amino)-2-azaspiro[3.3]heptan-2-yl)ethanol::US10517849, Compound 1::US11013718, Compound 1

SMILES: CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2

InChI Key: InChIKey=XOLYNCLYMBLPIW-ZVIVXHKUSA-N

Data: 1 KI  6 IC50  1 EC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 424912   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM424912
PNG
(2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...)
Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2
Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1
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6.10n/an/an/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Time dependant inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system assessed as inhi...


ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM424912
PNG
(2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...)
Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2
Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method


ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM424912
PNG
(2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...)
Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2
Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1
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n/an/a<3n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRK...


ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM424912
PNG
(2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...)
Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2
Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1
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US Patent
n/an/a<100n/an/an/an/an/an/a



Constellation Pharmaceuticals, Inc.

US Patent


Assay Description
LSD1 demethylase reactions were carried out in 50 mM HEPES pH 7.4, 100 mM NaCl, 1 mM DTT, 0.01% Tween-20, and 0.1 mg/mL BSA. All enzymatic reactions ...


US Patent US11013718 (2021)

More data for this
Ligand-Target Pair
Amine oxidase (flavin-containing) A


(Homo sapiens (Human))
BDBM424912
PNG
(2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...)
Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2
Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1
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n/an/a>8.00E+4n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MAO-A (unknown origin)


ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM424912
PNG
(2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...)
Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2
Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1
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n/an/a>8.00E+4n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MAO-B (unknown origin)


ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM424912
PNG
(2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...)
Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2
Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1
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US Patent
n/an/a<100n/an/an/an/an/an/a



Constellation Pharmaceuticals, Inc.

US Patent


Assay Description
LSD1 demethylase reactions were carried out in 50 mM HEPES pH 7.4, 100 mM NaCl, 1 mM DTT, 0.01% Tween-20, and 0.1 mg/mL BSA. All enzymatic reactions ...


US Patent US10517849 (2019)


BindingDB Entry DOI: 10.7270/Q2222X53
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM424912
PNG
(2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...)
Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2
Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of LSD2 (unknown origin) by TR-FRET assay


ACS Med Chem Lett 11: 1213-1220 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00060
More data for this
Ligand-Target Pair