GUID |
https://w3id.org/psnpbind/variant/727/ligand/CHEMBL4096583 |
PDB ID |
4crc |
Variant Type |
WT |
Ligand ID (ChEMBL ID) |
CHEMBL4096583 |
Ligand Similarity* to the one in the experimentally obtained structure of the 4crc complex * Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel |
0.678112 |
Binding Affinity |
|
Binding Affinities Against Other 4crc Variants |
|
CA182Y | Conformer 1: -9.4 Kcal/Mol |
WA215R | Conformer 1: -9.2 Kcal/Mol |
DA189H | Conformer 1: -9.1 Kcal/Mol |
DA189E | Conformer 1: -9.2 Kcal/Mol |
AA190T | Conformer 1: -9.1 Kcal/Mol |
AA190G | Conformer 1: -9.9 Kcal/Mol |
CA191S | Conformer 1: -9.1 Kcal/Mol |
KA192E | Conformer 1: -9.4 Kcal/Mol |
VA17A | Conformer 1: -8.8 Kcal/Mol |
GA193E | Conformer 1: -9.0 Kcal/Mol |
DA194Y | Conformer 1: -8.0 Kcal/Mol |
SA195L | Conformer 1: -7.5 Kcal/Mol |
GA196E | Conformer 1: -9.7 Kcal/Mol |
IA212L | Conformer 1: -9.6 Kcal/Mol |
TA213M | Conformer 1: -8.3 Kcal/Mol |
TA213R | Conformer 1: -8.3 Kcal/Mol |
SA214R | Conformer 1: -9.7 Kcal/Mol |
WA215L | Conformer 1: -9.1 Kcal/Mol |
IA16T | Conformer 1: -10.0 Kcal/Mol |
AA56T | Conformer 1: -10.2 Kcal/Mol |
AA56V | Conformer 1: -9.6 Kcal/Mol |
VA138M | Conformer 1: -9.6 Kcal/Mol |
WA141C | Conformer 1: -9.5 Kcal/Mol |
WA141S | Conformer 1: -9.3 Kcal/Mol |
GA142V | Conformer 1: -8.6 Kcal/Mol |
GA142A | Conformer 1: -8.7 Kcal/Mol |
DA148G | Conformer 1: -9.0 Kcal/Mol |
DA148E | Conformer 1: -9.7 Kcal/Mol |
QA152L | Conformer 1: -9.8 Kcal/Mol |
VA17I | Conformer 1: -10.0 Kcal/Mol |
IA160L | Conformer 1: -9.8 Kcal/Mol |
YA172H | Conformer 1: -9.7 Kcal/Mol |
YA172C | Conformer 1: -9.4 Kcal/Mol |
HA38L | Conformer 1: -9.4 Kcal/Mol |
GA216D | Conformer 1: -8.5 Kcal/Mol |
EA217K | Conformer 1: -9.5 Kcal/Mol |
AA220T | Conformer 1: -10.0 Kcal/Mol |
RA224Q | Conformer 1: -9.0 Kcal/Mol |
RA224W | Conformer 1: -9.7 Kcal/Mol |
PA225S | Conformer 1: -9.2 Kcal/Mol |
GA226A | Conformer 1: -9.1 Kcal/Mol |
GA226S | Conformer 1: -9.3 Kcal/Mol |
YA228H | Conformer 1: -10.2 Kcal/Mol |
TA229I | Conformer 1: -9.3 Kcal/Mol |
LA39P | Conformer 1: -9.0 Kcal/Mol |
CA40Y | Conformer 1: -9.1 Kcal/Mol |
GA41R | Conformer 1: -9.5 Kcal/Mol |
AA55T | Conformer 1: -8.9 Kcal/Mol |
AA55G | Conformer 1: -9.4 Kcal/Mol |