FAIRMol

Z28180197

Pose ID 8016 Compound 3596 Pose 564

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 Z28180197
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
17.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.94, Jaccard 0.83, H-bond role recall 0.40
Burial
74%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
2 protein-contact clashes 53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.667 kcal/mol/HA) ✓ Good fit quality (FQ -14.94) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ Moderate strain (17.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-39.998
kcal/mol
LE
-1.667
kcal/mol/HA
Fit Quality
-14.94
FQ (Leeson)
HAC
24
heavy atoms
MW
360
Da
LogP
3.95
cLogP
Final rank
3.2480
rank score
Inter norm
-1.163
normalised
Contacts
17
H-bonds 10
Strain ΔE
17.7 kcal/mol
SASA buried
74%
Lipo contact
69% BSA apolar/total
SASA unbound
614 Ų
Apolar buried
313 Ų

Interaction summary

HBA 7 HY 4 PI 4 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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 overlap15Native recall0.94
Jaccard0.83RMSD-
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
586 1.9624421196328345 -0.984819 -23.0885 5 13 0 0.00 0.00 - no Open
564 3.2480346444679693 -1.16332 -39.9981 10 17 15 0.94 0.40 - no Current
566 6.009814893940227 -0.994674 -33.2017 8 16 5 0.31 0.20 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -39.998kcal/mol
Ligand efficiency (LE) -1.6666kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.936
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 360.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.95
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 38.50kcal/mol
Minimised FF energy 20.78kcal/mol

SASA & burial

✓ computed
SASA (unbound) 613.8Ų
Total solvent-accessible surface area of free ligand
BSA total 453.6Ų
Buried surface area upon binding
BSA apolar 312.9Ų
Hydrophobic contacts buried
BSA polar 140.7Ų
Polar contacts buried
Fraction buried 73.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2131.3Ų
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 777.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)