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PDB code 4HRA

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone H3-K79 methyltransferase (DOT1L)

  (416/416 = 100%)
(Homo sapiens (Human))
BDBM50075098
PNG
(CHEMBL3414626 | US9446064, A2)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1
Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
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PC cid
PC sid
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Article
PubMed
0.0800n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human DOT1L using oligo-nucleosome/[3H]-SAM as substrate preincubated for 30 mins followed by substrate addition measured after 120 min...


J Med Chem 58: 1596-629 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone H3-K79 methyltransferase (DOT1L)

  (416/416 = 100%)
(Homo sapiens (Human))
BDBM50075098
PNG
(CHEMBL3414626 | US9446064, A2)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1
Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
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CHEMBL
PC cid
PC sid
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Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of DOT1L in human MV4-11 cells expressing MLL-AF4 assessed as reduction of H3K79me2 level after 4 days by ELISA method


J Med Chem 58: 1596-629 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone H3-K79 methyltransferase (DOT1L)

  (416/416 = 100%)
(Homo sapiens (Human))
BDBM50075098
PNG
(CHEMBL3414626 | US9446064, A2)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1
Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of DOT1L in human MV4-11 cells expressing MLL-AF4 assessed as cell growth inhibition after 14 days by Guava Viacount assay


J Med Chem 58: 1596-629 (2015)

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