FAIRMol

OHD_Leishmania_291

Pose ID 6794 Compound 2941 Pose 20

DB SELECTIONDocking 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_Leishmania_291

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
48.6 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.67, Jaccard 0.52, H-bond role recall 0.60
Burial
69%
Hydrophobic fit
93%
Reason: strain 48.6 kcal/mol
strain ΔE 48.6 kcal/mol 4 protein-contact clashes 4 intramolecular clashes 35% of hydrophobic surface appears solvent-exposed (12/34 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
vB — Very bioaccumulative (BCF>5000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High Ames Clear DILI Risk
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.530 kcal/mol/HA) ✓ Good fit quality (FQ -5.63) ✓ Good H-bonds (4 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Extreme strain energy (48.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (21)
Score
-22.795
kcal/mol
LE
-0.530
kcal/mol/HA
Fit Quality
-5.63
FQ (Leeson)
HAC
43
heavy atoms
MW
654
Da
LogP
7.33
cLogP
Final rank
5.1287
rank score
Inter norm
-0.671
normalised
Contacts
17
H-bonds 6
Strain ΔE
48.6 kcal/mol
SASA buried
69%
Lipo contact
93% BSA apolar/total
SASA unbound
980 Ų
Apolar buried
632 Ų

Interaction summary

HBD 2 HBA 2 HY 8 PI 7 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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 overlap12Native recall0.67
Jaccard0.52RMSD-
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
17 2.8583517843052655 -0.480348 -20.5442 1 13 0 0.00 0.00 - no Open
26 3.260679601160878 -0.760166 -29.0923 2 18 0 0.00 0.00 - no Open
8 3.4006655898136917 -0.530249 -19.8543 2 17 0 0.00 0.00 - no Open
23 4.018701128647769 -0.785627 -29.6147 2 17 0 0.00 0.00 - no Open
12 4.471718256580671 -0.517338 -17.9095 5 18 0 0.00 0.00 - no Open
20 5.128692228900877 -0.670586 -22.7951 6 17 12 0.67 0.60 - 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 -22.795kcal/mol
Ligand efficiency (LE) -0.5301kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.634
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 43HA

Physicochemical properties
Molecular weight 654.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 7.33
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 48.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 292.33kcal/mol
Minimised FF energy 243.75kcal/mol

SASA & burial

✓ computed
SASA (unbound) 979.5Ų
Total solvent-accessible surface area of free ligand
BSA total 677.3Ų
Buried surface area upon binding
BSA apolar 631.6Ų
Hydrophobic contacts buried
BSA polar 45.7Ų
Polar contacts buried
Fraction buried 69.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2229.8Ų
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 1084.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)