FAIRMol

OHD_TB2023_32

Pose ID 6123 Compound 3583 Pose 27

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
T10
L. infantum R5P L. infantum
Ligand OHD_TB2023_32

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
40.1 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.71, Jaccard 0.60, H-bond role recall 0.45
Burial
65%
Hydrophobic fit
72%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes 53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.691 kcal/mol/HA) ✓ Good fit quality (FQ -6.53) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (65% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Extreme strain energy (40.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-19.356
kcal/mol
LE
-0.691
kcal/mol/HA
Fit Quality
-6.53
FQ (Leeson)
HAC
28
heavy atoms
MW
423
Da
LogP
2.69
cLogP
Final rank
5.3317
rank score
Inter norm
-0.867
normalised
Contacts
15
H-bonds 16
Strain ΔE
40.1 kcal/mol
SASA buried
65%
Lipo contact
72% BSA apolar/total
SASA unbound
730 Ų
Apolar buried
340 Ų

Interaction summary

HBD 1 HBA 11 HY 4 PI 0 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 8.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

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.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap12Native recall0.71
Jaccard0.60RMSD-
HB strict7Strict recall0.54
HB same residue+role5HB role recall0.45
HB same residue7HB residue recall0.64

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
27 5.331694497189498 -0.867172 -19.3562 16 15 12 0.71 0.45 - 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 -19.356kcal/mol
Ligand efficiency (LE) -0.6913kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.526
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 423.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.69
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 40.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -83.89kcal/mol
Minimised FF energy -123.95kcal/mol

SASA & burial

✓ computed
SASA (unbound) 730.4Ų
Total solvent-accessible surface area of free ligand
BSA total 475.4Ų
Buried surface area upon binding
BSA apolar 339.9Ų
Hydrophobic contacts buried
BSA polar 135.5Ų
Polar contacts buried
Fraction buried 65.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2327.1Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 665.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)