FAIRMol

OHD_TC1_170

Pose ID 13627 Compound 3469 Pose 69

DB SELECTIONDocking 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
T21
T. cruzi R5P T. cruzi
Ligand OHD_TC1_170
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
18.7 kcal/mol
Protein clashes
0
Internal clashes
11
Native overlap
contact recall 0.93, Jaccard 0.81, H-bond role recall 0.56
Burial
66%
Hydrophobic fit
69%
Reason: 11 internal clashes
11 intramolecular 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 Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.983 kcal/mol/HA) ✓ Good fit quality (FQ -8.67) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ Moderate strain (18.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-22.605
kcal/mol
LE
-0.983
kcal/mol/HA
Fit Quality
-8.67
FQ (Leeson)
HAC
23
heavy atoms
MW
307
Da
LogP
2.41
cLogP
Final rank
3.5443
rank score
Inter norm
-1.100
normalised
Contacts
15
H-bonds 12
Strain ΔE
18.7 kcal/mol
SASA buried
66%
Lipo contact
69% BSA apolar/total
SASA unbound
557 Ų
Apolar buried
255 Ų

Interaction summary

HBD 2 HBA 6 HY 2 PI 3 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 6.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap13Native recall0.93
Jaccard0.81RMSD-
HB strict6Strict recall0.50
HB same residue+role5HB role recall0.56
HB same residue6HB residue recall0.75

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
55 2.950775590011198 -1.43993 -25.7679 13 20 0 0.00 0.00 - no Open
39 3.3930044627916383 -1.35613 -25.9091 14 16 0 0.00 0.00 - no Open
69 3.544318710871887 -1.10046 -22.6045 12 15 13 0.93 0.56 - no Current
64 4.037656939209867 -1.00106 -20.8263 5 12 0 0.00 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 -22.605kcal/mol
Ligand efficiency (LE) -0.9828kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.674
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 307.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.41
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.71kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 141.10kcal/mol
Minimised FF energy 122.40kcal/mol

SASA & burial

✓ computed
SASA (unbound) 556.6Ų
Total solvent-accessible surface area of free ligand
BSA total 368.0Ų
Buried surface area upon binding
BSA apolar 254.8Ų
Hydrophobic contacts buried
BSA polar 113.2Ų
Polar contacts buried
Fraction buried 66.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2130.7Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 794.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)