FAIRMol

TC35

Pose ID 8278 Compound 4020 Pose 148

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
T13
T. brucei ODC (Active site) T. brucei Active site
Ligand TC35
PDB1F3T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
36.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.53, Jaccard 0.40, H-bond role recall 0.43
Burial
76%
Hydrophobic fit
71%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
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 Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.937 kcal/mol/HA) ✓ Good fit quality (FQ -8.84) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ Very high strain energy (36.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-26.230
kcal/mol
LE
-0.937
kcal/mol/HA
Fit Quality
-8.84
FQ (Leeson)
HAC
28
heavy atoms
MW
409
Da
LogP
3.75
cLogP
Final rank
3.5257
rank score
Inter norm
-0.986
normalised
Contacts
16
H-bonds 8
Strain ΔE
36.1 kcal/mol
SASA buried
76%
Lipo contact
71% BSA apolar/total
SASA unbound
631 Ų
Apolar buried
340 Ų

Interaction summary

HBD 1 HBA 6 HY 2 PI 0 CLASH 3

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

PI · π–π interactions
No pi · π–π interactions detected for this pose.

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.
Name1F3TContacts19
PoseOpen native poseHB0
IFP residues
ALA111 ALA67 ARG154 ARG277 ASP332 ASP88 CYS70 GLU274 GLY236 GLY237 GLY276 HIS197 LYS69 PHE238 PRO275 SER200 TYR278 TYR331 TYR389
Current overlap10Native recall0.53
Jaccard0.40RMSD-
HB strict5Strict recall0.56
HB same residue+role3HB role recall0.43
HB same residue4HB residue recall0.57

Protein summary

411 residues
Protein targetT13Atoms6340
Residues411Chains1
Residue summaryVAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
148 3.525735645302366 -0.985582 -26.2302 8 16 10 0.53 0.43 - 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 -26.230kcal/mol
Ligand efficiency (LE) -0.9368kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.844
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 408.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.75
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 43.99kcal/mol
Minimised FF energy 7.87kcal/mol

SASA & burial

✓ computed
SASA (unbound) 630.8Ų
Total solvent-accessible surface area of free ligand
BSA total 476.9Ų
Buried surface area upon binding
BSA apolar 340.1Ų
Hydrophobic contacts buried
BSA polar 136.8Ų
Polar contacts buried
Fraction buried 75.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2562.5Ų
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 3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1390.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)