FAIRMol

OHD_MAC_51

Pose ID 6412 Compound 215 Pose 316

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
T10
L. infantum R5P L. infantum
Ligand OHD_MAC_51

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
54.8 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.55
Burial
64%
Hydrophobic fit
68%
Reason: strain 54.8 kcal/mol
strain ΔE 54.8 kcal/mol 5 protein-contact clashes 5 intramolecular clashes 73% of hydrophobic surface is solvent-exposed (16/22 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.491 kcal/mol/HA) ✓ Good fit quality (FQ -4.91) ✓ Strong H-bond network (15 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ Extreme strain energy (54.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-16.689
kcal/mol
LE
-0.491
kcal/mol/HA
Fit Quality
-4.91
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
2.49
cLogP
Strain ΔE
54.8 kcal/mol
SASA buried
64%
Lipo contact
68% BSA apolar/total
SASA unbound
746 Ų
Apolar buried
326 Ų

Interaction summary

HB 15 HY 2 PI 1 CLASH 5 ⚠ Exposure 72%
🚨Solvent-exposed hydrophobic surface — desolvation penalty likely
73% of hydrophobic surface is solvent-exposed (16/22 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 22 Buried (contacted) 6 Exposed 16 LogP 2.49 H-bonds 15
Exposed fragments: phenyl (4/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (4 atoms exposed)
Final rank6.990Score-16.689
Inter norm-0.835Intra norm0.342
Top1000noExcludedno
Contacts18H-bonds15
Artifact reasongeometry warning; 16 clashes; 4 protein clashes; high strain Δ 54.8
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49 VAL115

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

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 overlap17Native recall1.00
Jaccard0.94RMSD-
HB strict6Strict recall0.46
HB same residue+role6HB role recall0.55
HB same residue7HB residue recall0.64

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
431 1.2451313644528765 -0.868392 -23.2635 8 17 0 0.00 0.00 - no Open
446 1.559678130814029 -0.851204 -20.736 8 22 0 0.00 0.00 - no Open
367 1.7363078992118561 -0.747066 -18.0906 9 15 0 0.00 0.00 - no Open
311 2.4665199956745942 -0.961514 -25.0817 15 12 0 0.00 0.00 - no Open
375 2.6334168552091985 -0.798666 -19.7113 4 14 0 0.00 0.00 - no Open
359 2.7914438196960063 -0.974924 -30.1583 3 18 0 0.00 0.00 - no Open
400 3.2292764609267595 -0.842641 -19.4456 8 15 0 0.00 0.00 - no Open
360 3.3520427793386554 -0.671838 -19.9977 8 12 0 0.00 0.00 - no Open
353 3.5046443281454978 -0.72972 -21.574 11 13 0 0.00 0.00 - no Open
370 5.275585035867206 -0.916306 -26.3461 16 19 0 0.00 0.00 - no Open
476 5.337543218588304 -0.846288 -25.8914 8 17 0 0.00 0.00 - no Open
349 5.748052224316116 -0.929491 -21.2046 16 25 0 0.00 0.00 - no Open
316 6.990391588971337 -0.834522 -16.6889 15 18 17 1.00 0.55 - 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 -16.689kcal/mol
Ligand efficiency (LE) -0.4909kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.911
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 463.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.49
Lipinski: ≤ 5
Rotatable bonds 13

Conformational strain (MMFF94s)
Strain energy (ΔE) 54.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 121.75kcal/mol
Minimised FF energy 66.90kcal/mol

SASA & burial

✓ computed
SASA (unbound) 745.9Ų
Total solvent-accessible surface area of free ligand
BSA total 480.8Ų
Buried surface area upon binding
BSA apolar 326.5Ų
Hydrophobic contacts buried
BSA polar 154.3Ų
Polar contacts buried
Fraction buried 64.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2277.6Ų
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 695.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)