FAIRMol

ulfkktlib_2164

Pose ID 13713 Compound 5410 Pose 155

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_2164
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
14.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.93, H-bond role recall 0.44
Burial
87%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
1 protein-contact clashes 50% of hydrophobic surface appears solvent-exposed (7/14 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
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.206 kcal/mol/HA) ✓ Good fit quality (FQ -9.89) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (87% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (14.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-22.919
kcal/mol
LE
-1.206
kcal/mol/HA
Fit Quality
-9.89
FQ (Leeson)
HAC
19
heavy atoms
MW
262
Da
LogP
0.67
cLogP
Final rank
2.5264
rank score
Inter norm
-1.313
normalised
Contacts
15
H-bonds 8
Strain ΔE
14.2 kcal/mol
SASA buried
87%
Lipo contact
81% BSA apolar/total
SASA unbound
477 Ų
Apolar buried
336 Ų

Interaction summary

HBD 3 HBA 3 HY 3 PI 2 CLASH 1

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

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
Jaccard0.93RMSD-
HB strict4Strict recall0.33
HB same residue+role4HB role recall0.44
HB same residue4HB residue recall0.50

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
155 2.5263564551350766 -1.31349 -22.9188 8 15 14 1.00 0.44 - 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 -22.919kcal/mol
Ligand efficiency (LE) -1.2063kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.887
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 262.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.67
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 89.05kcal/mol
Minimised FF energy 74.81kcal/mol

SASA & burial

✓ computed
SASA (unbound) 476.5Ų
Total solvent-accessible surface area of free ligand
BSA total 415.9Ų
Buried surface area upon binding
BSA apolar 336.0Ų
Hydrophobic contacts buried
BSA polar 79.9Ų
Polar contacts buried
Fraction buried 87.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2121.2Ų
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 735.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)