new BindingDB logo
myBDB logout

BDBM50063670 CHEMBL3397332

SMILES: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1

InChI Key: InChIKey=RFDAVSSCZOJXSE-FRVNFUKUNA-N

Data: 11 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50063670   
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
Histone-lysine N-methyltransferase SETDB1


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SETDB1 (unknown origin) by HMT assay


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair
SET domain-containing protein 7/9 (Set7/9)


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SETD7 (unknown origin) by HMT assay


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair
Protein lysine methyltransferase SUV4-20H2 (SUV4-20H2)


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SUV420H2 (unknown origin) by HMT assay


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H2 (Suv39H2)


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SUV39H2 (unknown origin) by HMT assay


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H1


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.50E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SUV39H1 (unknown origin) by HMT assay


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cell...


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair
Myeloid/lymphoid or mixed-lineage leukemia (MLL)


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.85E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLL (unknown origin) by HMT assay


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of EHMT1 (unknown origin) by HMT assay


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin) by HMT assay


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair
Enhancer of zeste homolog 1 (EZH1)


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH1 (unknown origin) by HMT assay


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r|
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) by HMT assay


Bioorg Med Chem Lett 25: 1532-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.017
More data for this
Ligand-Target Pair