Receptor
PDB id Resolution Class Description Source Keywords
5XJD 2.22 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TEAD IN COMPLEX WITH FRAGMENT MUS MUSCULUS TRANSCRIPTION FACTOR TRANSCRIPTION
Ref.: TARGETING YAP/TAZ-TEAD PROTEIN-PROTEIN INTERACTIONS FRAGMENT-BASED AND COMPUTATIONAL MODELING APPROACHE PLOS ONE V. 12 78381 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
87L B:501;
 Valid;
 none;
 Kd ~ 300 uM
201.221 C12 H11 N O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XJD 2.22 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TEAD IN COMPLEX WITH FRAGMENT MUS MUSCULUS TRANSCRIPTION FACTOR TRANSCRIPTION
Ref.: TARGETING YAP/TAZ-TEAD PROTEIN-PROTEIN INTERACTIONS FRAGMENT-BASED AND COMPUTATIONAL MODELING APPROACHE PLOS ONE V. 12 78381 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 5XJD Kd ~ 300 uM 87L C12 H11 N O2 c1ccc(cc1)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5XJD Kd ~ 300 uM 87L C12 H11 N O2 c1ccc(cc1)....
2 6UYB Kd = 6.2 uM QSJ C20 H20 Cl N O4 Cc1cc(cc(c....
3 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
4 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
5 6UYC Kd = 229 nM QLV C15 H20 F2 N2 O3 S COc1c(cc(c....
6 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
7 6CDY - EY1 C20 H24 N4 O S c1cc(ccc1C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 5XJD Kd ~ 300 uM 87L C12 H11 N O2 c1ccc(cc1)....
2 6UYB Kd = 6.2 uM QSJ C20 H20 Cl N O4 Cc1cc(cc(c....
3 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
4 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
5 6UYC Kd = 229 nM QLV C15 H20 F2 N2 O3 S COc1c(cc(c....
6 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
7 6CDY - EY1 C20 H24 N4 O S c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 87L; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 87L 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 87L; Similar ligands found: 80
No: Ligand Similarity coefficient
1 0UT 0.9344
2 M72 0.9215
3 FLC 0.9178
4 CIT 0.9166
5 OIA 0.9161
6 CCB 0.9148
7 GVQ 0.9132
8 S2T 0.9126
9 NZ2 0.9123
10 3VW 0.9108
11 HCA 0.9102
12 NBB 0.9093
13 60Q 0.9090
14 0QW 0.9077
15 ICT 0.9076
16 BZQ 0.9066
17 GTC 0.9024
18 1OH 0.9016
19 2C0 0.9008
20 GLY LEU 0.9002
21 791 0.8999
22 NQM 0.8997
23 1PC 0.8989
24 YTZ 0.8983
25 SYJ 0.8971
26 AVO 0.8956
27 NZ3 0.8955
28 7Y3 0.8943
29 1AL 0.8938
30 NLG 0.8933
31 DY8 0.8914
32 OTD 0.8909
33 ALA LEU 0.8902
34 TRC 0.8880
35 XQB 0.8874
36 40H 0.8867
37 A08 0.8858
38 1Z8 0.8858
39 2BQ 0.8855
40 7A3 0.8849
41 67Y 0.8847
42 TQL 0.8842
43 H3W 0.8837
44 NCD 0.8835
45 M5E 0.8831
46 256 0.8826
47 0OL 0.8824
48 EKN 0.8817
49 6WT 0.8814
50 LT8 0.8813
51 1FF 0.8802
52 0GY 0.8796
53 790 0.8796
54 2OH 0.8777
55 HHT 0.8772
56 TRP 0.8771
57 AOR 0.8770
58 27L 0.8762
59 AIN 0.8762
60 NLQ 0.8757
61 AOZ 0.8748
62 KDO 0.8747
63 JJQ 0.8743
64 MYT 0.8729
65 BZS 0.8712
66 0D1 0.8710
67 3MF 0.8705
68 PDC 0.8694
69 M74 0.8672
70 787 0.8669
71 K3Y 0.8667
72 0KK 0.8663
73 A3M 0.8662
74 6HO 0.8629
75 TRA 0.8626
76 M75 0.8599
77 0LH 0.8574
78 YIP 0.8568
79 NLA 0.8562
80 IOP 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XJD; Ligand: 87L; 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: 5xjd.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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