FAIRMol

Z31243438

Pose ID 7866 Compound 47 Pose 414

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 Z31243438
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 high Native strong SASA done
Strain ΔE
18.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.75, Jaccard 0.57, H-bond role recall 0.40
Burial
84%
Hydrophobic fit
63%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.314 kcal/mol/HA) ✓ Good fit quality (FQ -10.99) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (63%) ✗ Moderate strain (18.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-26.274
kcal/mol
LE
-1.314
kcal/mol/HA
Fit Quality
-10.99
FQ (Leeson)
HAC
20
heavy atoms
MW
304
Da
LogP
2.16
cLogP
Final rank
2.4961
rank score
Inter norm
-1.521
normalised
Contacts
17
H-bonds 13
Strain ΔE
18.6 kcal/mol
SASA buried
84%
Lipo contact
63% BSA apolar/total
SASA unbound
501 Ų
Apolar buried
264 Ų

Interaction summary

HBA 10 HY 3 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
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
Jaccard0.57RMSD-
HB strict6Strict recall0.50
HB same residue+role4HB role recall0.40
HB same residue4HB residue recall0.40

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
483 -0.1611764887493698 -1.37577 -28.9243 3 16 0 0.00 0.00 - no Open
492 0.6689356312754727 -1.37192 -28.8074 3 16 0 0.00 0.00 - no Open
414 2.4961177081167616 -1.52147 -26.2739 13 17 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 -26.274kcal/mol
Ligand efficiency (LE) -1.3137kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.993
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 20HA

Physicochemical properties
Molecular weight 304.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.16
Lipinski: ≤ 5
Rotatable bonds 2

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.58kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 20.67kcal/mol
Minimised FF energy 2.09kcal/mol

SASA & burial

✓ computed
SASA (unbound) 501.3Ų
Total solvent-accessible surface area of free ligand
BSA total 421.1Ų
Buried surface area upon binding
BSA apolar 264.0Ų
Hydrophobic contacts buried
BSA polar 157.1Ų
Polar contacts buried
Fraction buried 84.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 62.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2032.5Ų
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 761.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)