FAIRMol

MK131

Pose ID 7022 Compound 3664 Pose 248

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T11
L. infantum SIR2 L. infantum
Ligand MK131

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native mixed SASA done
Strain ΔE
88.0 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.50, Jaccard 0.38, H-bond role recall 0.20
Burial
94%
Hydrophobic fit
71%
Reason: strain 88.0 kcal/mol
strain ΔE 88.0 kcal/mol 4 protein-contact clashes 4 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.700 kcal/mol/HA) ✓ Good fit quality (FQ -6.61) ✓ Good H-bonds (3 bonds) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ Extreme strain energy (88.0 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (9) ✗ Internal clashes (9)
Score
-19.608
kcal/mol
LE
-0.700
kcal/mol/HA
Fit Quality
-6.61
FQ (Leeson)
HAC
28
heavy atoms
MW
395
Da
LogP
0.29
cLogP
Final rank
1.8883
rank score
Inter norm
-0.845
normalised
Contacts
15
H-bonds 8
Strain ΔE
88.0 kcal/mol
SASA buried
94%
Lipo contact
71% BSA apolar/total
SASA unbound
631 Ų
Apolar buried
419 Ų

Interaction summary

HBD 1 HBA 2 HY 8 PI 3 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap9Native recall0.50
Jaccard0.38RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
248 1.8882761230252343 -0.844874 -19.6079 8 15 9 0.50 0.20 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -19.608kcal/mol
Ligand efficiency (LE) -0.7003kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.611
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 395.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.29
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 88.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 142.77kcal/mol
Minimised FF energy 54.76kcal/mol

SASA & burial

✓ computed
SASA (unbound) 631.4Ų
Total solvent-accessible surface area of free ligand
BSA total 590.4Ų
Buried surface area upon binding
BSA apolar 419.1Ų
Hydrophobic contacts buried
BSA polar 171.2Ų
Polar contacts buried
Fraction buried 93.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1892.2Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 936.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)