FAIRMol

Z25045815

Pose ID 7859 Compound 2052 Pose 407

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 Z25045815
PDB6FXS↗

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 medium Native strong SASA done
Strain ΔE
8.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.88, Jaccard 0.74, H-bond role recall 0.30
Burial
76%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 44% of hydrophobic surface appears solvent-exposed (8/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.159 kcal/mol/HA) ✓ Good fit quality (FQ -10.38) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Moderate strain (8.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-27.807
kcal/mol
LE
-1.159
kcal/mol/HA
Fit Quality
-10.38
FQ (Leeson)
HAC
24
heavy atoms
MW
339
Da
LogP
4.08
cLogP
Final rank
3.1614
rank score
Inter norm
-1.167
normalised
Contacts
17
H-bonds 8
Strain ΔE
8.2 kcal/mol
SASA buried
76%
Lipo contact
75% BSA apolar/total
SASA unbound
618 Ų
Apolar buried
350 Ų

Interaction summary

HBA 6 HY 4 PI 3 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap14Native recall0.88
Jaccard0.74RMSD-
HB strict5Strict recall0.42
HB same residue+role3HB role recall0.30
HB same residue3HB residue recall0.30

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
410 0.11666225465549032 -0.946672 -16.7386 0 15 0 0.00 0.00 - no Open
390 1.4774518489772175 -1.23263 -29.0905 3 14 0 0.00 0.00 - no Open
407 3.1614265664782226 -1.16741 -27.8069 8 17 14 0.88 0.30 - 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 -27.807kcal/mol
Ligand efficiency (LE) -1.1586kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.383
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 339.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.08
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 8.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 12.01kcal/mol
Minimised FF energy 3.80kcal/mol

SASA & burial

✓ computed
SASA (unbound) 618.3Ų
Total solvent-accessible surface area of free ligand
BSA total 467.4Ų
Buried surface area upon binding
BSA apolar 350.4Ų
Hydrophobic contacts buried
BSA polar 117.0Ų
Polar contacts buried
Fraction buried 75.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2173.7Ų
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 779.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)