Receptor
PDB id Resolution Class Description Source Keywords
3PVU 2.48 Å EC: 2.7.11.15 BOVINE GRK2 IN COMPLEX WITH GBETAGAMMA SUBUNITS AND A SELECT INHIBITOR (CMPD101) BOS TAURUS TRANSFERASE SERINE/THREONINE-PROTEIN KINASE ATP-BINDING IMEMBRANE TRANSFERASE-SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: MOLECULAR MECHANISM OF SELECTIVITY AMONG G PROTEIN-RECEPTOR KINASE 2 INHIBITORS. MOL.PHARMACOL. V. 80 294 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QRW A:800;
Valid;
none;
ic50 = 290 nM
466.458 C24 H21 F3 N6 O Cn1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6U7C 2.44 Å EC: 2.7.11.15 HUMAN GRK2 IN COMPLEX WITH GBETAGAMMA SUBUNITS AND CCG258747 HOMO SAPIENS G-PROTEIN COUPLED RECEPTOR KINASE KINASE INHIBITOR SIGNALIPROTEIN TRANSFERASE-SIGNALING PROTEIN COMPLEX
Ref.: A NEW PAROXETINE-BASED GRK2 INHIBITOR REDUCES INTERNALIZATION OF THEMU-OPIOID RECEPTOR. MOL.PHARMACOL. V. 97 392 2020
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3PVW ic50 = 54 nM QRX C24 H23 F2 N7 O CCCn1c(nnc....
2 5WG4 - AFV C26 H26 F N5 O2 c1ccnc(c1)....
3 3PVU ic50 = 290 nM QRW C24 H21 F3 N6 O Cn1c(nnc1c....
4 6U7C ic50 = 0.018 uM Q1Y C28 H27 F N4 O4 c1ccc2c(c1....
5 3V5W ic50 = 3.16 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PVW ic50 = 54 nM QRX C24 H23 F2 N7 O CCCn1c(nnc....
2 5WG4 - AFV C26 H26 F N5 O2 c1ccnc(c1)....
3 3PVU ic50 = 290 nM QRW C24 H21 F3 N6 O Cn1c(nnc1c....
4 6U7C ic50 = 0.018 uM Q1Y C28 H27 F N4 O4 c1ccc2c(c1....
5 3V5W ic50 = 3.16 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
6 4MK0 ic50 = 6.3 uM 29X C20 H19 F N2 O2 c1cc(ccc1[....
7 5UKL ic50 = 0.63 uM SIX C26 H29 F N4 O4 c1cc(c(cc1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PVW ic50 = 54 nM QRX C24 H23 F2 N7 O CCCn1c(nnc....
2 5WG4 - AFV C26 H26 F N5 O2 c1ccnc(c1)....
3 3PVU ic50 = 290 nM QRW C24 H21 F3 N6 O Cn1c(nnc1c....
4 6U7C ic50 = 0.018 uM Q1Y C28 H27 F N4 O4 c1ccc2c(c1....
5 3V5W ic50 = 3.16 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
6 4MK0 ic50 = 6.3 uM 29X C20 H19 F N2 O2 c1cc(ccc1[....
7 5UKL ic50 = 0.63 uM SIX C26 H29 F N4 O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QRW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QRW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: QRW; Similar ligands found: 1
No: Ligand Similarity coefficient
1 QRX 0.8764
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6U7C; Ligand: Q1Y; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 6u7c.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 2YAB AMP 36.5651
2 3M2W L8I 38.1271
3 5JZJ AN2 43.4343
4 4WNK 453 49.1639
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