FAIRMol

OHD_TB2020_17

Pose ID 6818 Compound 3800 Pose 44

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
T11
L. infantum SIR2 L. infantum
Ligand OHD_TB2020_17

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
66.6 kcal/mol
Protein clashes
0
Internal clashes
13
Native overlap
contact recall 0.78, Jaccard 0.64, H-bond role recall 0.20
Burial
81%
Hydrophobic fit
82%
Reason: 13 internal clashes, strain 66.6 kcal/mol
strain ΔE 66.6 kcal/mol 13 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG High Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.631 kcal/mol/HA) ✓ Good fit quality (FQ -6.36) ✓ Good H-bonds (3 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ Extreme strain energy (66.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-22.077
kcal/mol
LE
-0.631
kcal/mol/HA
Fit Quality
-6.36
FQ (Leeson)
HAC
35
heavy atoms
MW
497
Da
LogP
3.67
cLogP
Final rank
3.7103
rank score
Inter norm
-0.750
normalised
Contacts
18
H-bonds 4
Strain ΔE
66.6 kcal/mol
SASA buried
81%
Lipo contact
82% BSA apolar/total
SASA unbound
815 Ų
Apolar buried
542 Ų

Interaction summary

HBD 3 HY 9 PI 5 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

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

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
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 overlap14Native recall0.78
Jaccard0.64RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

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
42 1.9264860009824365 -0.743576 -22.1999 5 17 0 0.00 0.00 - no Open
30 3.503007672678255 -0.708799 -18.8309 11 19 0 0.00 0.00 - no Open
44 3.7102556706653336 -0.750081 -22.0769 4 18 14 0.78 0.20 - no Current
35 4.627384423488405 -0.653428 -21.3157 6 14 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 -22.077kcal/mol
Ligand efficiency (LE) -0.6308kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.362
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 496.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.67
Lipinski: ≤ 5
Rotatable bonds 11

Conformational strain (MMFF94s)
Strain energy (ΔE) 66.58kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 82.86kcal/mol
Minimised FF energy 16.28kcal/mol

SASA & burial

✓ computed
SASA (unbound) 814.8Ų
Total solvent-accessible surface area of free ligand
BSA total 657.8Ų
Buried surface area upon binding
BSA apolar 541.8Ų
Hydrophobic contacts buried
BSA polar 116.0Ų
Polar contacts buried
Fraction buried 80.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2122.3Ų
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 954.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)