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BDBM50164787 CHEMBL3798088

SMILES: CC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c1ccccc1)NC(=O)C(C)C

InChI Key: InChIKey=SILRGLDFBXVGOQ-ACYHXVPBNA-N

Data: 5 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 5 hits for monomerid = 50164787   
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
Myeloid/lymphoid or mixed-lineage leukemia (MLL)


(Homo sapiens (Human))
BDBM50164787
PNG
(CHEMBL3798088)
Show SMILES CC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c1ccccc1)NC(=O)C(C)C |r|
Show InChI InChI=1/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/t20-,21-,22+,29+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 320n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of SUMO-His-tagged MLL1 activity (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using histone H3 as substrate by sci...


J Med Chem 59: 2478-96 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1V0C
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50164787
PNG
(CHEMBL3798088)
Show SMILES CC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c1ccccc1)NC(=O)C(C)C |r|
Show InChI InChI=1/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/t20-,21-,22+,29+/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.900n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of SUMO-His-tagged WDR5 (unknown origin) interaction with MLL1 assessed as displacement of fluorescence labelled Ac-ARA peptide substrate ...


J Med Chem 59: 2478-96 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1V0C
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50164787
PNG
(CHEMBL3798088)
Show SMILES CC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c1ccccc1)NC(=O)C(C)C |r|
Show InChI InChI=1/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/t20-,21-,22+,29+/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.900n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of fluorescence-labeled Ac-ARA peptide binding to WDR5 (unknown origin) by fluorescence polarization assay


Eur J Med Chem 124: 480-489 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.036
BindingDB Entry DOI: 10.7270/Q2251M6G
More data for this
Ligand-Target Pair
MLL


(Homo sapiens (Human))
BDBM50164787
PNG
(CHEMBL3798088)
Show SMILES CC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c1ccccc1)NC(=O)C(C)C |r|
Show InChI InChI=1/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/t20-,21-,22+,29+/s2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 300n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant SUMO-fused MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) expressed in Escherichia coli ...


Eur J Med Chem 124: 480-489 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.036
BindingDB Entry DOI: 10.7270/Q2251M6G
More data for this
Ligand-Target Pair
MLL


(Homo sapiens (Human))
BDBM50164787
PNG
(CHEMBL3798088)
Show SMILES CC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c1ccccc1)NC(=O)C(C)C |r|
Show InChI InChI=1/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/t20-,21-,22+,29+/s2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 300n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of His-SUMO-fused MLL1 (3762 to 3969 residues) interaction with His-SUMO-fused ASH2L/RBBP5/WDR5 (23 to 334 residues) (unknown origin) expr...


Bioorg Med Chem 24: 6109-6118 (2016)


Article DOI: 10.1016/j.bmc.2016.09.073
BindingDB Entry DOI: 10.7270/Q2F47R4K
More data for this
Ligand-Target Pair