FAIRMol

ulfkktlib_135

Pose ID 13689 Compound 5446 Pose 131

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_135
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 high Native strong SASA done
Strain ΔE
28.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.82, H-bond role recall 0.56
Burial
64%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
2 protein-contact clashes 52% of hydrophobic surface appears solvent-exposed (11/21 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. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.678 kcal/mol/HA) ✓ Good fit quality (FQ -6.47) ✓ Strong H-bond network (7 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ High strain energy (28.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-19.653
kcal/mol
LE
-0.678
kcal/mol/HA
Fit Quality
-6.47
FQ (Leeson)
HAC
29
heavy atoms
MW
404
Da
LogP
3.57
cLogP
Final rank
4.0094
rank score
Inter norm
-0.844
normalised
Contacts
17
H-bonds 11
Strain ΔE
28.4 kcal/mol
SASA buried
64%
Lipo contact
81% BSA apolar/total
SASA unbound
729 Ų
Apolar buried
374 Ų

Interaction summary

HBD 1 HBA 6 HY 3 PI 2 CLASH 2

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
Jaccard0.82RMSD-
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
131 4.0094407194234245 -0.844018 -19.6527 11 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 -19.653kcal/mol
Ligand efficiency (LE) -0.6777kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.469
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 404.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.57
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -28.61kcal/mol
Minimised FF energy -57.04kcal/mol

SASA & burial

✓ computed
SASA (unbound) 728.7Ų
Total solvent-accessible surface area of free ligand
BSA total 463.8Ų
Buried surface area upon binding
BSA apolar 374.1Ų
Hydrophobic contacts buried
BSA polar 89.7Ų
Polar contacts buried
Fraction buried 63.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2351.0Ų
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 756.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)