FAIRMol

OHD_TC1_128

Pose ID 6851 Compound 139 Pose 77

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 OHD_TC1_128

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 strong SASA done
Strain ΔE
46.4 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.78, Jaccard 0.58, H-bond role recall 0.60
Burial
80%
Hydrophobic fit
89%
Reason: strain 46.4 kcal/mol
strain ΔE 46.4 kcal/mol 4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.722 kcal/mol/HA) ✓ Good fit quality (FQ -7.16) ✓ Good H-bonds (5 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ Extreme strain energy (46.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.824
kcal/mol
LE
-0.722
kcal/mol/HA
Fit Quality
-7.16
FQ (Leeson)
HAC
33
heavy atoms
MW
449
Da
LogP
2.81
cLogP
Final rank
3.5317
rank score
Inter norm
-0.814
normalised
Contacts
20
H-bonds 10
Strain ΔE
46.4 kcal/mol
SASA buried
80%
Lipo contact
89% BSA apolar/total
SASA unbound
780 Ų
Apolar buried
557 Ų

Interaction summary

HBD 4 HBA 1 PC 1 HY 7 PI 2 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

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: strict.
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 overlap14Native recall0.78
Jaccard0.58RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.75

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
105 1.1800711166317095 -0.837603 -21.8317 4 17 0 0.00 0.00 - no Open
71 1.6016816228664295 -0.880164 -24.3996 5 17 0 0.00 0.00 - no Open
100 1.9599209122848 -0.906175 -22.1958 4 20 0 0.00 0.00 - no Open
103 2.7335221557955 -0.670651 -21.1159 4 14 0 0.00 0.00 - no Open
79 3.3657131834329697 -0.691133 -11.4298 2 22 0 0.00 0.00 - no Open
77 3.5316736013171544 -0.813527 -23.824 10 20 14 0.78 0.60 - no Current
75 4.0501665220568395 -0.637874 -18.5063 4 13 0 0.00 0.00 - no Open
52 4.47344709048939 -0.842886 -26.0017 9 20 0 0.00 0.00 - no Open

Molecular metrics

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

Scoring & efficiency
Docking score -23.824kcal/mol
Ligand efficiency (LE) -0.7219kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.163
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 448.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.81
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 46.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -34.39kcal/mol
Minimised FF energy -80.78kcal/mol

SASA & burial

✓ computed
SASA (unbound) 779.7Ų
Total solvent-accessible surface area of free ligand
BSA total 627.5Ų
Buried surface area upon binding
BSA apolar 556.7Ų
Hydrophobic contacts buried
BSA polar 70.8Ų
Polar contacts buried
Fraction buried 80.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2113.3Ų
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 953.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)