FAIRMol

OHD_ACDS_38

Pose ID 7444 Compound 1134 Pose 670

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_ACDS_38

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
9.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.50, Jaccard 0.36, H-bond role recall 0.20
Burial
91%
Hydrophobic fit
93%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
B — Bioaccumulative (BCF>2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High Ames Clear DILI Risk
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.773 kcal/mol/HA) ✓ Good fit quality (FQ -7.38) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Moderate strain (9.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-22.421
kcal/mol
LE
-0.773
kcal/mol/HA
Fit Quality
-7.38
FQ (Leeson)
HAC
29
heavy atoms
MW
530
Da
LogP
6.13
cLogP
Final rank
1.6936
rank score
Inter norm
-0.843
normalised
Contacts
16
H-bonds 2
Strain ΔE
9.5 kcal/mol
SASA buried
91%
Lipo contact
93% BSA apolar/total
SASA unbound
695 Ų
Apolar buried
586 Ų

Interaction summary

HBD 1 HY 10 PI 4 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: 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 overlap9Native recall0.50
Jaccard0.36RMSD-
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
673 0.7497194082801134 -0.82269 -17.2529 3 17 0 0.00 0.00 - no Open
669 1.232737016346297 -0.788014 -20.274 4 13 0 0.00 0.00 - no Open
674 1.4914675157547654 -0.918953 -25.5943 3 19 0 0.00 0.00 - no Open
670 1.6936239314371768 -0.843158 -22.4207 2 16 9 0.50 0.20 - no Current
667 2.9645212209224328 -0.899472 -21.6515 3 16 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 -22.421kcal/mol
Ligand efficiency (LE) -0.7731kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.380
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 530.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.13
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 9.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 44.23kcal/mol
Minimised FF energy 34.70kcal/mol

SASA & burial

✓ computed
SASA (unbound) 695.0Ų
Total solvent-accessible surface area of free ligand
BSA total 632.0Ų
Buried surface area upon binding
BSA apolar 585.7Ų
Hydrophobic contacts buried
BSA polar 46.3Ų
Polar contacts buried
Fraction buried 90.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 92.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2056.7Ų
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 969.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)