FAIRMol

ulfkktlib_3012

Pose ID 13724 Compound 1147 Pose 166

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_3012
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 medium Native strong SASA done
Strain ΔE
21.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.57, Jaccard 0.42, H-bond role recall 0.56
Burial
82%
Hydrophobic fit
61%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.345 kcal/mol/HA) ✓ Good fit quality (FQ -10.78) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (61%) ✗ High strain energy (21.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-24.205
kcal/mol
LE
-1.345
kcal/mol/HA
Fit Quality
-10.78
FQ (Leeson)
HAC
18
heavy atoms
MW
239
Da
LogP
1.65
cLogP
Final rank
3.6402
rank score
Inter norm
-1.427
normalised
Contacts
13
H-bonds 14
Strain ΔE
21.1 kcal/mol
SASA buried
82%
Lipo contact
61% BSA apolar/total
SASA unbound
457 Ų
Apolar buried
229 Ų

Interaction summary

HBD 2 HBA 5 HY 3 PI 1 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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 overlap8Native recall0.57
Jaccard0.42RMSD-
HB strict6Strict recall0.50
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
203 0.02298586351220657 -1.67971 -28.8514 15 11 0 0.00 0.00 - no Open
251 1.5600773526096692 -1.52238 -24.7668 9 10 0 0.00 0.00 - no Open
188 1.7393808742889532 -1.44821 -22.7179 10 11 0 0.00 0.00 - no Open
187 1.904926657786237 -1.44932 -22.6819 10 11 0 0.00 0.00 - no Open
250 2.4269731504899124 -1.49993 -21.6071 8 11 0 0.00 0.00 - no Open
150 2.4426115785973534 -1.57076 -27.0378 10 16 0 0.00 0.00 - no Open
216 2.8029469416296977 -1.24059 -22.5753 4 10 0 0.00 0.00 - no Open
218 2.8355536290807954 -1.23817 -22.5435 4 10 0 0.00 0.00 - no Open
233 2.9732723546361126 -1.37125 -23.1711 13 14 0 0.00 0.00 - no Open
235 3.0500479868790227 -1.36184 -23.2406 13 13 0 0.00 0.00 - no Open
199 3.16779643854898 -1.63926 -24.4936 6 12 0 0.00 0.00 - no Open
196 3.2361515800595497 -1.64127 -28.1494 8 15 0 0.00 0.00 - no Open
166 3.6401952695033035 -1.42704 -24.205 14 13 8 0.57 0.56 - no Current
164 3.729628072049191 -1.43686 -24.3204 14 13 8 0.57 0.56 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -24.205kcal/mol
Ligand efficiency (LE) -1.3447kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.777
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 239.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.65
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 56.76kcal/mol
Minimised FF energy 35.69kcal/mol

SASA & burial

✓ computed
SASA (unbound) 456.8Ų
Total solvent-accessible surface area of free ligand
BSA total 376.6Ų
Buried surface area upon binding
BSA apolar 228.8Ų
Hydrophobic contacts buried
BSA polar 147.8Ų
Polar contacts buried
Fraction buried 82.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 60.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2020.3Ų
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 766.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)