FAIRMol

OHD_TC1_51

Pose ID 6848 Compound 3065 Pose 74

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_51

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
40.0 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.72, Jaccard 0.72, H-bond role recall 0.40
Burial
72%
Hydrophobic fit
88%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.867 kcal/mol/HA) ✓ Good fit quality (FQ -8.68) ✓ Good H-bonds (4 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Extreme strain energy (40.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-29.482
kcal/mol
LE
-0.867
kcal/mol/HA
Fit Quality
-8.68
FQ (Leeson)
HAC
34
heavy atoms
MW
509
Da
LogP
5.10
cLogP
Final rank
3.9407
rank score
Inter norm
-0.915
normalised
Contacts
13
H-bonds 7
Strain ΔE
40.0 kcal/mol
SASA buried
72%
Lipo contact
88% BSA apolar/total
SASA unbound
738 Ų
Apolar buried
468 Ų

Interaction summary

HBD 1 HBA 3 HY 6 PI 4 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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 overlap13Native recall0.72
Jaccard0.72RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

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
92 1.2384876175472894 -0.957996 -33.269 4 17 0 0.00 0.00 - no Open
74 3.940673610073196 -0.914561 -29.4822 7 13 13 0.72 0.40 - 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 -29.482kcal/mol
Ligand efficiency (LE) -0.8671kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.676
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 509.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.10
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 40.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 63.34kcal/mol
Minimised FF energy 23.30kcal/mol

SASA & burial

✓ computed
SASA (unbound) 737.9Ų
Total solvent-accessible surface area of free ligand
BSA total 534.9Ų
Buried surface area upon binding
BSA apolar 468.1Ų
Hydrophobic contacts buried
BSA polar 66.8Ų
Polar contacts buried
Fraction buried 72.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2007.0Ų
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 1013.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)