FAIRMol

ulfkktlib_2405

Pose ID 6971 Compound 3728 Pose 197

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 ulfkktlib_2405

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 high Native strong SASA done
Strain ΔE
18.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.78, Jaccard 0.74, H-bond role recall 0.60
Burial
76%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.836 kcal/mol/HA) ✓ Good fit quality (FQ -7.79) ✓ Good H-bonds (3 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Moderate strain (18.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-22.559
kcal/mol
LE
-0.836
kcal/mol/HA
Fit Quality
-7.79
FQ (Leeson)
HAC
27
heavy atoms
MW
365
Da
LogP
2.02
cLogP
Final rank
2.7587
rank score
Inter norm
-0.882
normalised
Contacts
15
H-bonds 4
Strain ΔE
18.3 kcal/mol
SASA buried
76%
Lipo contact
80% BSA apolar/total
SASA unbound
668 Ų
Apolar buried
403 Ų

Interaction summary

HBD 2 HBA 1 HY 8 PI 4 CLASH 2

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

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
Jaccard0.74RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.75

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
197 2.7586594357311482 -0.882169 -22.5595 4 15 14 0.78 0.60 - 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 -22.559kcal/mol
Ligand efficiency (LE) -0.8355kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.795
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 365.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.02
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 44.27kcal/mol
Minimised FF energy 25.93kcal/mol

SASA & burial

✓ computed
SASA (unbound) 668.0Ų
Total solvent-accessible surface area of free ligand
BSA total 505.4Ų
Buried surface area upon binding
BSA apolar 403.3Ų
Hydrophobic contacts buried
BSA polar 102.0Ų
Polar contacts buried
Fraction buried 75.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1968.8Ų
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 973.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)