FAIRMol

OSA_Lib_84

Pose ID 13687 Compound 4536 Pose 129

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 OSA_Lib_84
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
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
26.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.56
Burial
71%
Hydrophobic fit
89%
Reason: no major geometry red flags detected
1 protein-contact clashes 43% of hydrophobic surface appears solvent-exposed (13/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG High Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.763 kcal/mol/HA) ✓ Good fit quality (FQ -7.70) ✓ Good H-bonds (5 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ High strain energy (26.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-26.715
kcal/mol
LE
-0.763
kcal/mol/HA
Fit Quality
-7.70
FQ (Leeson)
HAC
35
heavy atoms
MW
478
Da
LogP
3.01
cLogP
Final rank
2.8228
rank score
Inter norm
-0.820
normalised
Contacts
16
H-bonds 6
Strain ΔE
26.0 kcal/mol
SASA buried
71%
Lipo contact
89% BSA apolar/total
SASA unbound
767 Ų
Apolar buried
486 Ų

Interaction summary

HBD 1 HBA 4 HY 3 PI 1 CLASH 1

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

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.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap13Native recall0.93
Jaccard0.76RMSD-
HB strict5Strict recall0.42
HB same residue+role5HB role recall0.56
HB same residue5HB residue recall0.62

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
185 2.117794169789136 -0.669775 -17.146 4 16 0 0.00 0.00 - no Open
129 2.822840746706178 -0.81959 -26.7147 6 16 13 0.93 0.56 - 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 -26.715kcal/mol
Ligand efficiency (LE) -0.7633kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.699
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 477.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.01
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 65.34kcal/mol
Minimised FF energy 39.30kcal/mol

SASA & burial

✓ computed
SASA (unbound) 766.8Ų
Total solvent-accessible surface area of free ligand
BSA total 546.5Ų
Buried surface area upon binding
BSA apolar 486.2Ų
Hydrophobic contacts buried
BSA polar 60.3Ų
Polar contacts buried
Fraction buried 71.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 89.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2418.3Ų
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 770.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)