FAIRMol

OHD_MAC_27

Pose ID 7119 Compound 1032 Pose 345

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_MAC_27

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
24.5 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.80
Burial
64%
Hydrophobic fit
80%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.757 kcal/mol/HA) ✓ Good fit quality (FQ -7.38) ✓ Good H-bonds (4 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ High strain energy (24.5 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (10) ✗ Many internal clashes (14)
Score
-23.483
kcal/mol
LE
-0.757
kcal/mol/HA
Fit Quality
-7.38
FQ (Leeson)
HAC
31
heavy atoms
MW
440
Da
LogP
4.12
cLogP
Final rank
2.4886
rank score
Inter norm
-0.769
normalised
Contacts
12
H-bonds 7
Strain ΔE
24.5 kcal/mol
SASA buried
64%
Lipo contact
80% BSA apolar/total
SASA unbound
688 Ų
Apolar buried
350 Ų

Interaction summary

HBD 2 HBA 2 HY 5 PI 4 CLASH 6

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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 overlap12Native recall0.67
Jaccard0.67RMSD-
HB strict4Strict recall0.80
HB same residue+role4HB role recall0.80
HB same residue4HB residue recall1.00

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
326 1.976052764190864 -1.00846 -23.2069 11 22 0 0.00 0.00 - no Open
436 2.3886387933729862 -0.778811 -21.3914 2 16 0 0.00 0.00 - no Open
345 2.4886366375193587 -0.768612 -23.483 7 12 12 0.67 0.80 - no Current
361 3.29558862971136 -0.885789 -19.3017 6 16 0 0.00 0.00 - no Open
304 3.674374803898645 -0.817688 -18.7235 12 14 0 0.00 0.00 - no Open
415 4.0683721395725625 -0.822642 -22.4877 6 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 -23.483kcal/mol
Ligand efficiency (LE) -0.7575kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.380
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 439.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.12
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 104.98kcal/mol
Minimised FF energy 80.45kcal/mol

SASA & burial

✓ computed
SASA (unbound) 687.6Ų
Total solvent-accessible surface area of free ligand
BSA total 439.2Ų
Buried surface area upon binding
BSA apolar 349.7Ų
Hydrophobic contacts buried
BSA polar 89.5Ų
Polar contacts buried
Fraction buried 63.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1877.9Ų
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 1078.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)