FAIRMol

OHD_TB2022_29

Pose ID 6119 Compound 1813 Pose 23

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_TB2022_29

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
57.5 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.71, Jaccard 0.63, H-bond role recall 0.36
Burial
74%
Hydrophobic fit
61%
Reason: strain 57.5 kcal/mol
strain ΔE 57.5 kcal/mol 4 protein-contact clashes 4 intramolecular clashes 58% of hydrophobic surface appears solvent-exposed (7/12 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 (-0.874 kcal/mol/HA) ✓ Good fit quality (FQ -7.95) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (61%) ✗ Extreme strain energy (57.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-21.850
kcal/mol
LE
-0.874
kcal/mol/HA
Fit Quality
-7.95
FQ (Leeson)
HAC
25
heavy atoms
MW
378
Da
LogP
-1.58
cLogP
Final rank
4.8725
rank score
Inter norm
-0.955
normalised
Contacts
14
H-bonds 16
Strain ΔE
57.5 kcal/mol
SASA buried
74%
Lipo contact
61% BSA apolar/total
SASA unbound
621 Ų
Apolar buried
279 Ų

Interaction summary

HBD 2 HBA 11 HY 1 PI 2 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.

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.
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
Jaccard0.63RMSD-
HB strict5Strict recall0.38
HB same residue+role4HB role recall0.36
HB same residue8HB residue recall0.73

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
39 1.4721955331591854 -0.998526 -22.6355 6 12 0 0.00 0.00 - no Open
23 4.8724732656548495 -0.954728 -21.8504 16 14 12 0.71 0.36 - 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 -21.850kcal/mol
Ligand efficiency (LE) -0.8740kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.946
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 378.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.58
Lipinski: ≤ 5
Rotatable bonds 13

Conformational strain (MMFF94s)
Strain energy (ΔE) 57.54kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 94.86kcal/mol
Minimised FF energy 37.31kcal/mol

SASA & burial

✓ computed
SASA (unbound) 621.4Ų
Total solvent-accessible surface area of free ligand
BSA total 457.4Ų
Buried surface area upon binding
BSA apolar 278.5Ų
Hydrophobic contacts buried
BSA polar 178.9Ų
Polar contacts buried
Fraction buried 73.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 60.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2153.1Ų
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 638.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)