FAIRMol

TC72

Pose ID 11757 Compound 4241 Pose 236

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 TC72
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
41.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.69, Jaccard 0.53
Burial
65%
Hydrophobic fit
76%
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 Low Ames Clear DILI Risk
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.625 kcal/mol/HA) ✓ Good fit quality (FQ -6.30) ✓ Good burial (65% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Extreme strain energy (41.4 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (10)
Score
-21.872
kcal/mol
LE
-0.625
kcal/mol/HA
Fit Quality
-6.30
FQ (Leeson)
HAC
35
heavy atoms
MW
497
Da
LogP
5.57
cLogP
Final rank
1.0645
rank score
Inter norm
-0.606
normalised
Contacts
13
H-bonds 4
Strain ΔE
41.4 kcal/mol
SASA buried
65%
Lipo contact
76% BSA apolar/total
SASA unbound
777 Ų
Apolar buried
385 Ų

Interaction summary

HBA 2 PC 1 HY 6 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.

PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

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: permissive.
Name6RB5Contacts13
PoseOpen native poseHB0
IFP residues
ASP116 GLU18 GLY112 ILE106 LEU17 MET113 SER109 THR117 THR335 TRP21 TYR110 VAL53 VAL58
Current overlap9Native recall0.69
Jaccard0.53RMSD-
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
236 1.0644788874556632 -0.605588 -21.872 4 13 9 0.69 - - no Current
193 3.6379842466804044 -0.89355 -32.9431 10 20 0 0.00 - - no Open
230 4.262371178539013 -0.666409 -23.2693 8 16 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 -21.872kcal/mol
Ligand efficiency (LE) -0.6249kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.303
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 496.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.57
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 41.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 76.61kcal/mol
Minimised FF energy 35.20kcal/mol

SASA & burial

✓ computed
SASA (unbound) 777.0Ų
Total solvent-accessible surface area of free ligand
BSA total 504.2Ų
Buried surface area upon binding
BSA apolar 384.6Ų
Hydrophobic contacts buried
BSA polar 119.6Ų
Polar contacts buried
Fraction buried 64.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3217.8Ų
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 1473.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)