GUID |
https://w3id.org/psnpbind/variant/724/ligand/CHEMBL339747 |
PDB ID |
3b5r |
Variant Type |
WT |
Ligand ID (ChEMBL ID) |
CHEMBL339747 |
Ligand Similarity* to the one in the experimentally obtained structure of the 3b5r complex * Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel |
0.586667 |
Binding Affinity |
|
Binding Affinities Against Other 3b5r Variants |
|
| TA877I | Conformer 1: -7.7 Kcal/Mol |
| DA879N | Conformer 1: -8.5 Kcal/Mol |
| DA879Y | Conformer 1: -8.4 Kcal/Mol |
| LA880Q | Conformer 1: -8.3 Kcal/Mol |
| LA881V | Conformer 1: -9.2 Kcal/Mol |
| VA889M | Conformer 1: -8.8 Kcal/Mol |
| VA889L | Conformer 1: -8.9 Kcal/Mol |
| DA890N | Conformer 1: -9.2 Kcal/Mol |
| SA703C | Conformer 1: -9.2 Kcal/Mol |
| FA891L | Conformer 1: -8.7 Kcal/Mol |
| PA892L | Conformer 1: -9.2 Kcal/Mol |
| MA895T | Conformer 1: -9.2 Kcal/Mol |
| AA896T | Conformer 1: -8.5 Kcal/Mol |
| IA898T | Conformer 1: -9.6 Kcal/Mol |
| IA899F | Conformer 1: -7.4 Kcal/Mol |
| VA901A | Conformer 1: -9.1 Kcal/Mol |
| QA902R | Conformer 1: -8.6 Kcal/Mol |
| VA903M | Conformer 1: -10.0 Kcal/Mol |
| PA904H | Conformer 1: -7.6 Kcal/Mol |
| SA703G | Conformer 1: -9.2 Kcal/Mol |
| PA904S | Conformer 1: -8.6 Kcal/Mol |
| LA907H | Conformer 1: -9.8 Kcal/Mol |
| LA907F | Conformer 1: -8.9 Kcal/Mol |
| NA705S | Conformer 1: -8.5 Kcal/Mol |
| GA743E | Conformer 1: -9.4 Kcal/Mol |
| LA744F | Conformer 1: -8.6 Kcal/Mol |
| MA745I | Conformer 1: -7.2 Kcal/Mol |
| MA745T | Conformer 1: -7.5 Kcal/Mol |
| LA700M | Conformer 1: -9.0 Kcal/Mol |
| VA746M | Conformer 1: -7.2 Kcal/Mol |
| AA748V | Conformer 1: -8.8 Kcal/Mol |
| AA748D | Conformer 1: -8.4 Kcal/Mol |
| AA748T | Conformer 1: -9.2 Kcal/Mol |
| MA749V | Conformer 1: -8.5 Kcal/Mol |
| MA749I | Conformer 1: -7.1 Kcal/Mol |
| GA750C | Conformer 1: -8.9 Kcal/Mol |
| GA750D | Conformer 1: -8.7 Kcal/Mol |
| GA750S | Conformer 1: -9.4 Kcal/Mol |
| WA751R | Conformer 1: -8.9 Kcal/Mol |
| LA701H | Conformer 1: -8.5 Kcal/Mol |
| RA752Q | Conformer 1: -9.3 Kcal/Mol |
| RA752L | Conformer 1: -8.7 Kcal/Mol |
| LA762F | Conformer 1: -8.9 Kcal/Mol |
| YA763C | Conformer 1: -8.1 Kcal/Mol |
| YA763H | Conformer 1: -9.0 Kcal/Mol |
| AA687V | Conformer 1: -8.9 Kcal/Mol |
| NA705Y | Conformer 1: -8.1 Kcal/Mol |
| EA706D | Conformer 1: -9.2 Kcal/Mol |
| LA707R | Conformer 1: -7.1 Kcal/Mol |
| GA708V | Conformer 1: -7.5 Kcal/Mol |
| GA708A | Conformer 1: -7.9 Kcal/Mol |
| RA710T | Conformer 1: -8.8 Kcal/Mol |
| QA711E | Conformer 1: -7.9 Kcal/Mol |
| LA712F | Conformer 1: -9.3 Kcal/Mol |
| LA712I | Conformer 1: -9.5 Kcal/Mol |
| IA737T | Conformer 1: -8.7 Kcal/Mol |
| LA700F | Conformer 1: -9.1 Kcal/Mol |
| SA740C | Conformer 1: -8.9 Kcal/Mol |
| WA741R | Conformer 1: -8.9 Kcal/Mol |
| MA742K | Conformer 1: -7.2 Kcal/Mol |
| MA742V | Conformer 1: -9.8 Kcal/Mol |
| MA742I | Conformer 1: -10.1 Kcal/Mol |
| AA765D | Conformer 1: -6.7 Kcal/Mol |
| AA765T | Conformer 1: -8.3 Kcal/Mol |
| AA765V | Conformer 1: -8.5 Kcal/Mol |
| LA768P | Conformer 1: -9.0 Kcal/Mol |
| LA701F | Conformer 1: -8.8 Kcal/Mol |
| MA780I | Conformer 1: -8.4 Kcal/Mol |
| QA783H | Conformer 1: -8.9 Kcal/Mol |
| CA784Y | Conformer 1: -8.4 Kcal/Mol |
| MA787V | Conformer 1: -8.6 Kcal/Mol |
| IA869M | Conformer 1: -8.7 Kcal/Mol |
| AA870V | Conformer 1: -9.1 Kcal/Mol |
| AA870G | Conformer 1: -8.9 Kcal/Mol |
| HA874Y | Conformer 1: -8.4 Kcal/Mol |
| HA874R | Conformer 1: -8.1 Kcal/Mol |
| FA876L | Conformer 1: -8.6 Kcal/Mol |
| SA702A | Conformer 1: -8.4 Kcal/Mol |
| TA877S | Conformer 1: -8.5 Kcal/Mol |
| GA743V | Conformer 1: -9.7 Kcal/Mol |
| FA764L | Conformer 1: -9.2 Kcal/Mol |
| TA877A | Conformer 1: -9.0 Kcal/Mol |
