Receptor
PDB id Resolution Class Description Source Keywords
5DTM 2.2 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD1 [4 DICHLOROBENZOYL)-N-METHYL-1H-PYRROLE-2-CARBOXAMIDE] HOMO SAPIENS INHIBITOR COMPLEX METHYLTRANSFERASE TRANSFERASE
Ref.: OPTIMIZATION OF A FRAGMENT-BASED SCREENING HIT TOWA DOT1L INHIBITORS INTERACTING IN AN INDUCED BINDING ACS MED.CHEM.LETT. V. 7 730 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5F4 B:401;
A:401;
Valid;
Valid;
none;
none;
ic50 = 320 uM
297.137 C13 H10 Cl2 N2 O2 CNC(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MW4 2.19 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD7 [N 1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDIN-3-YL)(METHYL)AP ROPYL)-2-(3-(2-CHLORO-3-(2-METHYLPYRIDIN-3-YL)BENZO[B]THIOYL )UREIDO)ACETAMIDE] HOMO SAPIENS INHIBITOR COMPLEX METHYLTRANSFERASE TRANSFERASE
Ref.: DISCOVERY OF POTENT, SELECTIVE, AND STRUCTURALLY NO INHIBITORS BY A FRAGMENT LINKING APPROACH. ACS MED CHEM LETT V. 8 338 2017
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 5MVS ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
2 5DTR ic50 = 39 uM 5F7 C17 H14 Cl2 N2 O CN(c1ccc2c....
3 5DT2 ic50 = 150 nM 5EV C26 H23 N5 O Cc1cc2ccc(....
4 5DRY ic50 = 20 nM 5EK C24 H18 Cl2 N8 O2 c1ccc(c(c1....
5 3SR4 Ki = 0.29 uM TT8 C15 H22 N6 O5 S CNc1c2c(nc....
6 5DSX ic50 = 10 nM 5EW C26 H24 Cl N7 O Cc1cc2ccc(....
7 5MW3 ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
8 5MW4 Ki = 0.002 nM 5JU C32 H36 Cl N9 O2 S Cc1c(cccn1....
9 5DTM ic50 = 320 uM 5F4 C13 H10 Cl2 N2 O2 CNC(=O)c1c....
10 4WVL - 3US C33 H51 N9 O5 CC(C)N(CCC....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 5MVS ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
2 5DTR ic50 = 39 uM 5F7 C17 H14 Cl2 N2 O CN(c1ccc2c....
3 5DT2 ic50 = 150 nM 5EV C26 H23 N5 O Cc1cc2ccc(....
4 5DRY ic50 = 20 nM 5EK C24 H18 Cl2 N8 O2 c1ccc(c(c1....
5 3SR4 Ki = 0.29 uM TT8 C15 H22 N6 O5 S CNc1c2c(nc....
6 5DSX ic50 = 10 nM 5EW C26 H24 Cl N7 O Cc1cc2ccc(....
7 5MW3 ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
8 5MW4 Ki = 0.002 nM 5JU C32 H36 Cl N9 O2 S Cc1c(cccn1....
9 5DTM ic50 = 320 uM 5F4 C13 H10 Cl2 N2 O2 CNC(=O)c1c....
10 4WVL - 3US C33 H51 N9 O5 CC(C)N(CCC....
11 3QOW - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 3QOX Ki = 0.27 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 1NW3 - SAM C15 H22 N6 O5 S C[S@@+](CC....
14 4EK9 Ki = 38000 nM EP4 C12 H18 N6 O3 CN(C)C[C@@....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5MVS ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
2 5DTR ic50 = 39 uM 5F7 C17 H14 Cl2 N2 O CN(c1ccc2c....
3 5DT2 ic50 = 150 nM 5EV C26 H23 N5 O Cc1cc2ccc(....
4 5DRY ic50 = 20 nM 5EK C24 H18 Cl2 N8 O2 c1ccc(c(c1....
5 3SR4 Ki = 0.29 uM TT8 C15 H22 N6 O5 S CNc1c2c(nc....
6 5DSX ic50 = 10 nM 5EW C26 H24 Cl N7 O Cc1cc2ccc(....
7 5MW3 ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
8 5MW4 Ki = 0.002 nM 5JU C32 H36 Cl N9 O2 S Cc1c(cccn1....
9 5DTM ic50 = 320 uM 5F4 C13 H10 Cl2 N2 O2 CNC(=O)c1c....
10 4WVL - 3US C33 H51 N9 O5 CC(C)N(CCC....
11 3QOW - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 3QOX Ki = 0.27 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 1NW3 - SAM C15 H22 N6 O5 S C[S@@+](CC....
14 4EK9 Ki = 38000 nM EP4 C12 H18 N6 O3 CN(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5F4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5F4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MW4; Ligand: 5JU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5mw4.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5MW4; Ligand: 5JU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5mw4.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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