FAIRMol

OHD_DCM_34

Pose ID 6425 Compound 2388 Pose 329

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_DCM_34

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
45.5 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.18
Burial
81%
Hydrophobic fit
88%
Reason: 6 internal clashes, strain 45.5 kcal/mol
strain ΔE 45.5 kcal/mol 6 protein-contact clashes 6 intramolecular clashes 41% of hydrophobic surface appears solvent-exposed (7/17 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 (-1.248 kcal/mol/HA) ✓ Good fit quality (FQ -10.64) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Extreme strain energy (45.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-26.209
kcal/mol
LE
-1.248
kcal/mol/HA
Fit Quality
-10.64
FQ (Leeson)
HAC
21
heavy atoms
MW
293
Da
LogP
4.15
cLogP
Strain ΔE
45.5 kcal/mol
SASA buried
81%
Lipo contact
88% BSA apolar/total
SASA unbound
540 Ų
Apolar buried
383 Ų

Interaction summary

HB 7 HY 3 PI 1 CLASH 6 ⚠ Exposure 41%

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
⚠️Partial hydrophobic solvent exposure
41% of hydrophobic surface appears solvent-exposed (7/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17 Buried (contacted) 10 Exposed 7 LogP 4.15 H-bonds 7
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
Final rank2.933Score-26.209
Inter norm-1.243Intra norm-0.005
Top1000noExcludedno
Contacts15H-bonds7
Artifact reasongeometry warning; 9 clashes; 1 protein clash; high strain Δ 45.5
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 HIS105 HIS14 HIS141 LEU101 SER46 THR74 TYR49

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 overlap14Native recall0.82
Jaccard0.78RMSD-
HB strict3Strict recall0.23
HB same residue+role2HB role recall0.18
HB same residue3HB residue recall0.27

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
337 0.07779719334504785 -1.51476 -34.1249 3 15 0 0.00 0.00 - no Open
349 0.40200297849633637 -1.08142 -25.2099 1 15 0 0.00 0.00 - no Open
386 1.165801967537261 -1.28565 -26.6973 8 14 0 0.00 0.00 - no Open
329 2.9329868347116532 -1.24314 -26.2088 7 15 14 0.82 0.18 - 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 -26.209kcal/mol
Ligand efficiency (LE) -1.2480kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.645
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 293.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.15
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 45.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 110.85kcal/mol
Minimised FF energy 65.35kcal/mol

SASA & burial

✓ computed
SASA (unbound) 540.3Ų
Total solvent-accessible surface area of free ligand
BSA total 437.6Ų
Buried surface area upon binding
BSA apolar 383.5Ų
Hydrophobic contacts buried
BSA polar 54.2Ų
Polar contacts buried
Fraction buried 81.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2241.7Ų
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 661.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)