FAIRMol

OHD_MV-35

Pose ID 7443 Compound 2598 Pose 669

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_MV-35

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
32.5 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.67, Jaccard 0.44, H-bond role recall 0.00
Burial
94%
Hydrophobic fit
89%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.843 kcal/mol/HA) ✓ Good fit quality (FQ -7.86) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ Very high strain energy (32.5 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (6) ✗ Many internal clashes (11)
Score
-22.748
kcal/mol
LE
-0.843
kcal/mol/HA
Fit Quality
-7.86
FQ (Leeson)
HAC
27
heavy atoms
MW
386
Da
LogP
0.85
cLogP
Final rank
1.3039
rank score
Inter norm
-0.923
normalised
Contacts
21
H-bonds 1
Strain ΔE
32.5 kcal/mol
SASA buried
94%
Lipo contact
89% BSA apolar/total
SASA unbound
668 Ų
Apolar buried
558 Ų

Interaction summary

HBA 1 HY 11 PI 4 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

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
Jaccard0.44RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
669 1.3038984008126233 -0.92317 -22.7479 1 21 12 0.67 0.00 - no Current
675 1.442811797237698 -0.900967 -24.2463 8 16 0 0.00 0.00 - no Open
658 1.5287697057041165 -0.898434 -24.2669 7 15 0 0.00 0.00 - no Open
672 1.5857660310626316 -1.17946 -32.4271 9 15 0 0.00 0.00 - no Open
668 2.0279704215356813 -1.06904 -26.8124 5 18 0 0.00 0.00 - no Open
649 2.8939554937463385 -0.997333 -27.1107 9 15 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -22.748kcal/mol
Ligand efficiency (LE) -0.8425kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.860
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 385.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.85
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -247.27kcal/mol
Minimised FF energy -279.75kcal/mol

SASA & burial

✓ computed
SASA (unbound) 668.3Ų
Total solvent-accessible surface area of free ligand
BSA total 627.0Ų
Buried surface area upon binding
BSA apolar 557.5Ų
Hydrophobic contacts buried
BSA polar 69.5Ų
Polar contacts buried
Fraction buried 93.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2033.7Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 941.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)