FAIRMol

ulfkktlib_1134

Pose ID 13701 Compound 3792 Pose 143

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_1134
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
17.7 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.79, Jaccard 0.69, H-bond role recall 0.22
Burial
74%
Hydrophobic fit
92%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 38% of hydrophobic surface appears solvent-exposed (8/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.871 kcal/mol/HA) ✓ Good fit quality (FQ -8.03) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (92%) ✗ Moderate strain (17.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-22.654
kcal/mol
LE
-0.871
kcal/mol/HA
Fit Quality
-8.03
FQ (Leeson)
HAC
26
heavy atoms
MW
341
Da
LogP
3.57
cLogP
Strain ΔE
17.7 kcal/mol
SASA buried
74%
Lipo contact
92% BSA apolar/total
SASA unbound
610 Ų
Apolar buried
417 Ų

Interaction summary

HB 8 HY 7 PI 3 CLASH 3 ⚠ Exposure 38%

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
⚠️Partial hydrophobic solvent exposure
38% of hydrophobic surface appears solvent-exposed (8/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 21 Buried (contacted) 13 Exposed 8 LogP 3.57 H-bonds 8
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
Final rank3.476Score-22.654
Inter norm-0.933Intra norm0.062
Top1000noExcludedno
Contacts13H-bonds8
Artifact reasongeometry warning; 10 clashes; 2 protein clashes
Residues
ARG137 ARG140 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 HIS11 PRO12 SER43 TYR46

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 overlap11Native recall0.79
Jaccard0.69RMSD-
HB strict4Strict recall0.33
HB same residue+role2HB role recall0.22
HB same residue2HB residue recall0.25

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
143 3.4758698019903096 -0.933467 -22.6535 8 13 11 0.79 0.22 - no Current
184 3.560752419992898 -0.911476 -18.4405 6 12 0 0.00 0.00 - 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 -22.654kcal/mol
Ligand efficiency (LE) -0.8713kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.027
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 341.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.57
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.75kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 89.53kcal/mol
Minimised FF energy 71.78kcal/mol

SASA & burial

✓ computed
SASA (unbound) 609.7Ų
Total solvent-accessible surface area of free ligand
BSA total 453.4Ų
Buried surface area upon binding
BSA apolar 417.5Ų
Hydrophobic contacts buried
BSA polar 36.0Ų
Polar contacts buried
Fraction buried 74.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 92.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2294.4Ų
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 758.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)