FAIRMol

ulfkktlib_3774

Pose ID 13736 Compound 5457 Pose 178

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 ulfkktlib_3774
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
118.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.82, H-bond role recall 0.56
Burial
67%
Hydrophobic fit
76%
Reason: strain 118.6 kcal/mol
strain ΔE 118.6 kcal/mol 2 protein-contact clashes 50% of hydrophobic surface appears solvent-exposed (12/24 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 Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.637 kcal/mol/HA) ✓ Good fit quality (FQ -6.48) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (67% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Extreme strain energy (118.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (21)
Score
-22.945
kcal/mol
LE
-0.637
kcal/mol/HA
Fit Quality
-6.48
FQ (Leeson)
HAC
36
heavy atoms
MW
492
Da
LogP
2.73
cLogP
Final rank
5.0182
rank score
Inter norm
-0.762
normalised
Contacts
17
H-bonds 15
Strain ΔE
118.6 kcal/mol
SASA buried
67%
Lipo contact
76% BSA apolar/total
SASA unbound
733 Ų
Apolar buried
375 Ų

Interaction summary

HBD 2 HBA 8 HY 2 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.

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 overlap14Native recall1.00
Jaccard0.82RMSD-
HB strict7Strict recall0.58
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
178 5.018220412017299 -0.762028 -22.9447 15 17 14 1.00 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 -22.945kcal/mol
Ligand efficiency (LE) -0.6374kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.478
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 492.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.73
Lipinski: ≤ 5
Rotatable bonds 11

Conformational strain (MMFF94s)
Strain energy (ΔE) 118.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 198.53kcal/mol
Minimised FF energy 79.94kcal/mol

SASA & burial

✓ computed
SASA (unbound) 732.7Ų
Total solvent-accessible surface area of free ligand
BSA total 490.7Ų
Buried surface area upon binding
BSA apolar 374.5Ų
Hydrophobic contacts buried
BSA polar 116.2Ų
Polar contacts buried
Fraction buried 67.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2262.4Ų
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 782.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)