FAIRMol

OHD_MAC_11

Pose ID 13912 Compound 2234 Pose 354

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
T21
T. cruzi R5P T. cruzi
Ligand OHD_MAC_11
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
26.3 kcal/mol
Protein clashes
0
Internal clashes
16
Native overlap
contact recall 0.86, Jaccard 0.63, H-bond role recall 0.67
Burial
70%
Hydrophobic fit
78%
Reason: 16 internal clashes
16 intramolecular clashes 35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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 (-0.743 kcal/mol/HA) ✓ Good fit quality (FQ -7.17) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ High strain energy (26.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-22.296
kcal/mol
LE
-0.743
kcal/mol/HA
Fit Quality
-7.17
FQ (Leeson)
HAC
30
heavy atoms
MW
402
Da
LogP
2.38
cLogP
Final rank
4.9717
rank score
Inter norm
-0.858
normalised
Contacts
17
H-bonds 11
Strain ΔE
26.3 kcal/mol
SASA buried
70%
Lipo contact
78% BSA apolar/total
SASA unbound
688 Ų
Apolar buried
373 Ų

Interaction summary

HBD 1 HBA 5 HY 3 PI 2 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 overlap12Native recall0.86
Jaccard0.63RMSD-
HB strict6Strict recall0.50
HB same residue+role6HB role recall0.67
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
330 1.745101210425332 -1.11124 -30.5096 11 17 0 0.00 0.00 - no Open
319 1.8890736257014207 -0.905506 -24.8695 13 16 0 0.00 0.00 - no Open
305 3.093612518744732 -1.01876 -22.507 11 16 0 0.00 0.00 - no Open
354 4.971664744169261 -0.858212 -22.2963 11 17 12 0.86 0.67 - 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 -22.296kcal/mol
Ligand efficiency (LE) -0.7432kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.169
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 402.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.38
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 115.04kcal/mol
Minimised FF energy 88.74kcal/mol

SASA & burial

✓ computed
SASA (unbound) 688.1Ų
Total solvent-accessible surface area of free ligand
BSA total 479.7Ų
Buried surface area upon binding
BSA apolar 373.4Ų
Hydrophobic contacts buried
BSA polar 106.3Ų
Polar contacts buried
Fraction buried 69.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2234.7Ų
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 794.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)