FAIRMol

Z44426342

Pose ID 7979 Compound 1266 Pose 527

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
T12
T. brucei R5P T. brucei
Ligand Z44426342
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
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
25.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.81, Jaccard 0.68, H-bond role recall 0.40
Burial
67%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.708 kcal/mol/HA) ✓ Good fit quality (FQ -7.20) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (67% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (25.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (22)
Score
-25.485
kcal/mol
LE
-0.708
kcal/mol/HA
Fit Quality
-7.20
FQ (Leeson)
HAC
36
heavy atoms
MW
501
Da
LogP
5.91
cLogP
Strain ΔE
25.8 kcal/mol
SASA buried
67%
Lipo contact
84% BSA apolar/total
SASA unbound
792 Ų
Apolar buried
441 Ų

Interaction summary

HB 7 HY 8 PI 4 CLASH 3
Final rank4.377Score-25.485
Inter norm-0.767Intra norm0.059
Top1000noExcludedno
Contacts16H-bonds7
Artifact reasongeometry warning; 22 clashes; 2 protein clashes; moderate strain Δ 25.8
Residues
ARG140 ARG144 ASN106 HIS105 HIS141 MET101 TYR97 ARG116 ARG46 ASP13 CYS72 GLY73 HIS14 ILE15 SER74 TYR49

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

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 overlap13Native recall0.81
Jaccard0.68RMSD-
HB strict4Strict recall0.33
HB same residue+role4HB role recall0.40
HB same residue5HB residue recall0.50

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
551 2.2430881686606607 -0.746127 -24.7422 3 22 0 0.00 0.00 - no Open
545 2.9098520734152262 -0.557097 -20.1019 3 14 0 0.00 0.00 - no Open
527 4.377424192032045 -0.76659 -25.4848 7 16 13 0.81 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 -25.485kcal/mol
Ligand efficiency (LE) -0.7079kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.195
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 501.0Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.91
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.83kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 74.83kcal/mol
Minimised FF energy 49.01kcal/mol

SASA & burial

✓ computed
SASA (unbound) 791.9Ų
Total solvent-accessible surface area of free ligand
BSA total 527.5Ų
Buried surface area upon binding
BSA apolar 441.4Ų
Hydrophobic contacts buried
BSA polar 86.1Ų
Polar contacts buried
Fraction buried 66.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2339.4Ų
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 805.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)