Receptor
PDB id Resolution Class Description Source Keywords
5JGA 2 Å EC: 2.7.11.25 CRYSTAL STRUCTURE OF HUMAN TAK1/TAB1 FUSION PROTEIN IN COMPL LIGAND 11C HOMO SAPIENS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX TAK1-TAB1 KINASE
Ref.: DISCOVERY OF A POTENT AND HIGHLY SELECTIVE TRANSFOR GROWTH FACTOR BETA RECEPTOR-ASSOCIATED KINASE 1 (TA INHIBITOR BY STRUCTURE BASED DRUG DESIGN (SBDD) BIOORG.MED.CHEM. V. 24 4206 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6KC A:601;
Valid;
none;
ic50 = 2.3 nM
473.547 C25 H23 N5 O3 S CN1CC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JGA 2 Å EC: 2.7.11.25 CRYSTAL STRUCTURE OF HUMAN TAK1/TAB1 FUSION PROTEIN IN COMPL LIGAND 11C HOMO SAPIENS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX TAK1-TAB1 KINASE
Ref.: DISCOVERY OF A POTENT AND HIGHLY SELECTIVE TRANSFOR GROWTH FACTOR BETA RECEPTOR-ASSOCIATED KINASE 1 (TA INHIBITOR BY STRUCTURE BASED DRUG DESIGN (SBDD) BIOORG.MED.CHEM. V. 24 4206 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5V5N ic50 = 9.5 nM EDH C18 H18 N4 O2 CCCN1c2ccc....
2 2EVA - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 4O91 - NG2 C29 H30 F3 N5 O2 CCN1CCN(CC....
4 5JGA ic50 = 2.3 nM 6KC C25 H23 N5 O3 S CN1CCN(CC1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5V5N ic50 = 9.5 nM EDH C18 H18 N4 O2 CCCN1c2ccc....
2 2EVA - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 4O91 - NG2 C29 H30 F3 N5 O2 CCN1CCN(CC....
4 5JGA ic50 = 2.3 nM 6KC C25 H23 N5 O3 S CN1CCN(CC1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5V5N ic50 = 9.5 nM EDH C18 H18 N4 O2 CCCN1c2ccc....
2 2EVA - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 4O91 - NG2 C29 H30 F3 N5 O2 CCN1CCN(CC....
4 5JGA ic50 = 2.3 nM 6KC C25 H23 N5 O3 S CN1CCN(CC1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6KC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6KC 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 6KC; Similar ligands found: 2
No: Ligand Similarity coefficient
1 LSV 0.8625
2 LS7 0.8557
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JGA; Ligand: 6KC; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 5jga.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 3M2W L8I 27.4247
2 3RWP ABQ 32.4759
3 1UNH IXM 32.5342
4 4CFU 2WC 34.9835
5 6QF4 ADP 36.1905
6 4X7Q 3YR 36.2179
7 5LPB ADP 36.8243
8 4U44 3D9 37.3494
9 6GUE FB8 37.7483
10 5UIU 8CG 39.6285
11 2QLU ADE 40.4459
12 5QIN J2V 40.6349
13 5JZJ AN2 40.7407
14 5AX9 4KT 40.9091
15 5AX9 4KT 40.9091
16 2VN9 GVD 41.196
17 3BU5 ATP 41.8301
18 3IOK 1P6 42.1725
19 4U0I 0LI 42.2222
20 1V0O INR 42.3611
21 3GGF GVD 42.8571
22 5NKB 8ZT 43.4641
23 6F3G CJN 43.7288
24 3SRV S19 44.0433
25 5MJA 7O3 44.5902
26 4F4P 0SB 44.6886
27 6GQJ F82 44.7619
28 1BYG STU 46.0432
29 2XVD AS6 46.3576
30 4TWP AXI 46.4945
31 4TWP AXI 46.4945
32 3SXS PP2 47.0149
33 2BDJ HET 47.3118
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