FAIRMol

TC342

Pose ID 11767 Compound 3290 Pose 246

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
T18
T. brucei TR (Mepacrine binding site (MBS, site 1)) T. brucei Mepacrine binding site (MBS, site 1)
Ligand TC342
PDB6RB5↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
38.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.85, Jaccard 0.69
Burial
62%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High Ames Clear DILI Risk
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.457 kcal/mol/HA) ✓ Good fit quality (FQ -4.74) ✓ Good H-bonds (5 bonds) ✓ Good burial (62% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Very high strain energy (38.0 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (17)
Score
-17.813
kcal/mol
LE
-0.457
kcal/mol/HA
Fit Quality
-4.74
FQ (Leeson)
HAC
39
heavy atoms
MW
531
Da
LogP
5.01
cLogP
Final rank
2.0870
rank score
Inter norm
-0.591
normalised
Contacts
14
H-bonds 6
Strain ΔE
38.0 kcal/mol
SASA buried
62%
Lipo contact
79% BSA apolar/total
SASA unbound
800 Ų
Apolar buried
394 Ų

Interaction summary

HBD 1 HBA 4 HY 9 PI 1 CLASH 1

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.
Name6RB5Contacts13
PoseOpen native poseHB0
IFP residues
ASP116 GLU18 GLY112 ILE106 LEU17 MET113 SER109 THR117 THR335 TRP21 TYR110 VAL53 VAL58
Current overlap11Native recall0.85
Jaccard0.69RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

493 residues
Protein targetT18Atoms7550
Residues493Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221

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:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
246 2.0870346261945394 -0.591318 -17.8127 6 14 11 0.85 - - no Current
195 2.4847737523889943 -0.693712 -18.1244 9 22 0 0.00 - - no Open
359 3.4933935792702933 -0.628674 -17.0441 7 14 0 0.00 - - 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 -17.813kcal/mol
Ligand efficiency (LE) -0.4567kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.740
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 39HA

Physicochemical properties
Molecular weight 530.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.01
Lipinski: ≤ 5
Rotatable bonds 11

Conformational strain (MMFF94s)
Strain energy (ΔE) 37.96kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 148.94kcal/mol
Minimised FF energy 110.99kcal/mol

SASA & burial

✓ computed
SASA (unbound) 800.1Ų
Total solvent-accessible surface area of free ligand
BSA total 499.8Ų
Buried surface area upon binding
BSA apolar 393.9Ų
Hydrophobic contacts buried
BSA polar 105.9Ų
Polar contacts buried
Fraction buried 62.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3273.7Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1471.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)