FAIRMol

Z18538646

Pose ID 8027 Compound 3952 Pose 575

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 Z18538646
PDB6FXS↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
32.2 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.94, Jaccard 0.79, H-bond role recall 0.60
Burial
77%
Hydrophobic fit
72%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.799 kcal/mol/HA) ✓ Good fit quality (FQ -7.54) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Very high strain energy (32.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-22.366
kcal/mol
LE
-0.799
kcal/mol/HA
Fit Quality
-7.54
FQ (Leeson)
HAC
28
heavy atoms
MW
379
Da
LogP
2.94
cLogP
Strain ΔE
32.2 kcal/mol
SASA buried
77%
Lipo contact
72% BSA apolar/total
SASA unbound
672 Ų
Apolar buried
374 Ų

Interaction summary

HB 12 HY 13 PI 3 CLASH 7

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
Final rank4.817Score-22.366
Inter norm-1.008Intra norm0.209
Top1000noExcludedno
Contacts18H-bonds12
Artifact reasongeometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 28.2
Residues
ARG140 ARG144 ASN106 HIS105 HIS141 MET101 TYR97 ARG116 ARG46 ASP13 CYS72 GLY73 GLY77 HIS14 ILE15 ILE76 SER74 TYR49

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap15Native recall0.94
Jaccard0.79RMSD-
HB strict8Strict recall0.67
HB same residue+role6HB role recall0.60
HB same residue6HB residue recall0.60

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
575 4.81701746885879 -1.00786 -22.3665 12 18 15 0.94 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 -22.366kcal/mol
Ligand efficiency (LE) -0.7988kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.541
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 379.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.94
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 28.82kcal/mol
Minimised FF energy -3.37kcal/mol

SASA & burial

✓ computed
SASA (unbound) 672.3Ų
Total solvent-accessible surface area of free ligand
BSA total 517.5Ų
Buried surface area upon binding
BSA apolar 373.7Ų
Hydrophobic contacts buried
BSA polar 143.8Ų
Polar contacts buried
Fraction buried 77.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2190.2Ų
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 788.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)