FAIRMol

Z46148418

Pose ID 7855 Compound 3862 Pose 403

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
T12
T. brucei R5P T. brucei
Ligand Z46148418
PDB6FXS↗

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
25.1 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.75, Jaccard 0.63, H-bond role recall 0.40
Burial
72%
Hydrophobic fit
70%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes 38% of hydrophobic surface appears solvent-exposed (8/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.055 kcal/mol/HA) ✓ Good fit quality (FQ -9.84) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ High strain energy (25.1 kcal/mol) ✗ Geometry warnings ✗ Severe protein-contact clashes (13) ✗ Many internal clashes (10)
Score
-28.483
kcal/mol
LE
-1.055
kcal/mol/HA
Fit Quality
-9.84
FQ (Leeson)
HAC
27
heavy atoms
MW
376
Da
LogP
4.76
cLogP
Final rank
2.2490
rank score
Inter norm
-0.991
normalised
Contacts
15
H-bonds 11
Strain ΔE
25.1 kcal/mol
SASA buried
72%
Lipo contact
70% BSA apolar/total
SASA unbound
595 Ų
Apolar buried
301 Ų

Interaction summary

HBA 7 HY 1 PI 3 CLASH 7

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap12Native recall0.75
Jaccard0.63RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.40
HB same residue5HB residue recall0.50

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:CSD72

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
403 2.2489685194008198 -0.990709 -28.483 11 15 12 0.75 0.40 - 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 -28.483kcal/mol
Ligand efficiency (LE) -1.0549kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.842
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 376.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.76
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 83.35kcal/mol
Minimised FF energy 58.29kcal/mol

SASA & burial

✓ computed
SASA (unbound) 594.7Ų
Total solvent-accessible surface area of free ligand
BSA total 428.4Ų
Buried surface area upon binding
BSA apolar 301.4Ų
Hydrophobic contacts buried
BSA polar 127.0Ų
Polar contacts buried
Fraction buried 72.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2114.6Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 797.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)