FAIRMol

ulfkktlib_2013

Pose ID 13709 Compound 5408 Pose 151

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_2013
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
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
24.7 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.86, Jaccard 0.67, H-bond role recall 0.56
Burial
85%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
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 ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.577 kcal/mol/HA) ✓ Good fit quality (FQ -5.25) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ High strain energy (24.7 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (11) ✗ Many internal clashes (15)
Score
-14.427
kcal/mol
LE
-0.577
kcal/mol/HA
Fit Quality
-5.25
FQ (Leeson)
HAC
25
heavy atoms
MW
345
Da
LogP
1.22
cLogP
Final rank
2.4264
rank score
Inter norm
-0.987
normalised
Contacts
16
H-bonds 12
Strain ΔE
24.7 kcal/mol
SASA buried
85%
Lipo contact
69% BSA apolar/total
SASA unbound
588 Ų
Apolar buried
344 Ų

Interaction summary

HBD 1 HBA 5 HY 3 PI 3 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: 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
Jaccard0.67RMSD-
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
151 2.4263716570192004 -0.986738 -14.4274 12 16 12 0.86 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 -14.427kcal/mol
Ligand efficiency (LE) -0.5771kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.246
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 345.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.22
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.71kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 50.51kcal/mol
Minimised FF energy 25.80kcal/mol

SASA & burial

✓ computed
SASA (unbound) 588.3Ų
Total solvent-accessible surface area of free ligand
BSA total 499.1Ų
Buried surface area upon binding
BSA apolar 343.8Ų
Hydrophobic contacts buried
BSA polar 155.3Ų
Polar contacts buried
Fraction buried 84.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2145.9Ų
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 735.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)