FAIRMol

Z30000990

Pose ID 7276 Compound 3814 Pose 502

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 Z30000990

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
22.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.72, Jaccard 0.72, H-bond role recall 0.20
Burial
60%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.697 kcal/mol/HA) ✓ Good fit quality (FQ -7.03) ✓ Good H-bonds (3 bonds) ✓ Good burial (60% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ High strain energy (22.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-24.401
kcal/mol
LE
-0.697
kcal/mol/HA
Fit Quality
-7.03
FQ (Leeson)
HAC
35
heavy atoms
MW
490
Da
LogP
3.21
cLogP
Strain ΔE
22.7 kcal/mol
SASA buried
60%
Lipo contact
73% BSA apolar/total
SASA unbound
782 Ų
Apolar buried
341 Ų

Interaction summary

HB 3 HY 23 PI 4 CLASH 4
Final rank4.044Score-24.401
Inter norm-0.739Intra norm0.041
Top1000noExcludedno
Contacts13H-bonds3
Artifact reasongeometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 22.7
Residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 LEU194 PHE189 PHE190 PHE199 PRO223 VAL188 VAL221

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

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 overlap13Native recall0.72
Jaccard0.72RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

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
528 2.1387138988154137 -0.609177 -24.6017 5 16 0 0.00 0.00 - no Open
554 3.0340948021098755 -0.676873 -24.202 4 16 0 0.00 0.00 - no Open
502 4.044125737962072 -0.738563 -24.401 3 13 13 0.72 0.20 - no Current
501 4.125457344917445 -0.9198 -33.5948 10 19 0 0.00 0.00 - no Open
481 4.413251044837232 -0.98789 -30.3095 5 22 0 0.00 0.00 - no Open
500 4.744143382506253 -0.613518 -18.2226 5 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 -24.401kcal/mol
Ligand efficiency (LE) -0.6972kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.032
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 489.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.21
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 40.48kcal/mol
Minimised FF energy 17.82kcal/mol

SASA & burial

✓ computed
SASA (unbound) 782.4Ų
Total solvent-accessible surface area of free ligand
BSA total 465.9Ų
Buried surface area upon binding
BSA apolar 341.0Ų
Hydrophobic contacts buried
BSA polar 124.9Ų
Polar contacts buried
Fraction buried 59.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2022.3Ų
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 984.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)