Receptor
PDB id Resolution Class Description Source Keywords
4xv2 2.5 Å EC: 2.7.11.1 B-RAF KINASE V600E ONCOGENIC MUTANT IN COMPLEX WITH DABRAFEN HOMO SAPIENS B-RAF BRAF PROTO-ONCOGENE V600E KINASE TRANSFERASE TRATRANSFERASE INHIBITOR COMPLEX
Ref.: RAF INHIBITORS THAT EVADE PARADOXICAL MAPK PATHWAY ACTIVATION. NATURE V. 526 583 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P06 B:801;
A:801;
 Valid;
Valid;
 none;
none;
 ic50 = 0.00539 uM
519.562 C23 H20 F3 N5 O2 S2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XV1 2.47 Å EC: 2.7.11.1 B-RAF KINASE V600E ONCOGENIC MUTANT IN COMPLEX WITH PLX7904 HOMO SAPIENS B-RAF BRAF PROTO-ONCOGENE V600E KINASE TRANSFERASE TRATRANSFERASE INHIBITOR COMPLEX
Ref.: RAF INHIBITORS THAT EVADE PARADOXICAL MAPK PATHWAY ACTIVATION. NATURE V. 526 583 2015
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 4XV2 ic50 = 0.00539 uM P06 C23 H20 F3 N5 O2 S2 CC(C)(C)c1....
2 3OG7 - 032 C23 H18 Cl F2 N3 O3 S CCCS(=O)(=....
3 4XV9 ic50 = 0.19 uM 1OO C21 H11 Cl F5 N3 O3 S c1cc(ccc1C....
4 6P3D ic50 = 14 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
5 6N0Q ic50 = 0.04 uM K7S C23 H18 F3 N3 O2 Cc1ccc(cc1....
6 5ITA - 6DC C19 H19 N5 O3 S CCCS(=O)(=....
7 5JRQ - 6N9 C24 H23 F2 N3 O4 S CCCS(Nc1cc....
8 4XV1 ic50 = 0.0042 uM 904 C24 H22 F2 N6 O3 S CCN(C)S(=O....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 4XV2 ic50 = 0.00539 uM P06 C23 H20 F3 N5 O2 S2 CC(C)(C)c1....
2 3OG7 - 032 C23 H18 Cl F2 N3 O3 S CCCS(=O)(=....
3 4XV9 ic50 = 0.19 uM 1OO C21 H11 Cl F5 N3 O3 S c1cc(ccc1C....
4 6P3D ic50 = 14 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
5 6N0Q ic50 = 0.04 uM K7S C23 H18 F3 N3 O2 Cc1ccc(cc1....
6 5ITA - 6DC C19 H19 N5 O3 S CCCS(=O)(=....
7 5JRQ - 6N9 C24 H23 F2 N3 O4 S CCCS(Nc1cc....
8 4XV1 ic50 = 0.0042 uM 904 C24 H22 F2 N6 O3 S CCN(C)S(=O....
9 5VAM - 92J C28 H29 F3 N4 O4 Cc1c(cc(cn....
10 5JSM ic50 = 260 nM 6NB C52 H48 F4 N6 O10 S2 CCCS(=O)(=....
11 4CQE Kd < 3 nM CQE C30 H28 F3 N5 O3 S2 CC(=O)Nc1c....
12 5VAL - 92D C26 H30 N4 O2 Cc1ccc(cc1....
13 5HID - B1E C27 H25 N5 O2 Cc1ccc(cc1....
14 6N0P Kd = 1.3 nM K81 C25 H25 F3 N4 O4 Cc1ccc(cc1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 4XV2 ic50 = 0.00539 uM P06 C23 H20 F3 N5 O2 S2 CC(C)(C)c1....
2 5VAM - 92J C28 H29 F3 N4 O4 Cc1c(cc(cn....
3 5JSM ic50 = 260 nM 6NB C52 H48 F4 N6 O10 S2 CCCS(=O)(=....
4 4CQE Kd < 3 nM CQE C30 H28 F3 N5 O3 S2 CC(=O)Nc1c....
5 5VAL - 92D C26 H30 N4 O2 Cc1ccc(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P06; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P06 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: P06; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XV1; Ligand: 904; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 4xv1.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 4DC2 ADE 26.7123
2 2VN9 GVD 32.8767
3 2VN9 GVD 32.8767
4 2WEI VGG 39.3728
5 6JKM ADP 39.726
6 4CFU 2WC 40.7534
7 2A19 ANP 44.0141
APoc FAQ
Feedback