FAIRMol

ulfkktlib_525

Pose ID 13695 Compound 5451 Pose 137

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_525
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
61.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.44
Burial
78%
Hydrophobic fit
73%
Reason: strain 61.9 kcal/mol
strain ΔE 61.9 kcal/mol 3 protein-contact clashes 3 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 (-0.878 kcal/mol/HA) ✓ Good fit quality (FQ -8.20) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Extreme strain energy (61.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.718
kcal/mol
LE
-0.878
kcal/mol/HA
Fit Quality
-8.20
FQ (Leeson)
HAC
27
heavy atoms
MW
390
Da
LogP
1.97
cLogP
Final rank
4.3523
rank score
Inter norm
-0.938
normalised
Contacts
16
H-bonds 9
Strain ΔE
61.9 kcal/mol
SASA buried
78%
Lipo contact
73% BSA apolar/total
SASA unbound
655 Ų
Apolar buried
370 Ų

Interaction summary

HBD 2 HBA 6 HY 4 PI 3 CLASH 3

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 overlap13Native recall0.93
Jaccard0.76RMSD-
HB strict5Strict recall0.42
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
137 4.352278140346797 -0.938004 -23.7178 9 16 13 0.93 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 -23.718kcal/mol
Ligand efficiency (LE) -0.8784kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.196
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 389.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.97
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 61.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 64.95kcal/mol
Minimised FF energy 3.08kcal/mol

SASA & burial

✓ computed
SASA (unbound) 654.6Ų
Total solvent-accessible surface area of free ligand
BSA total 509.1Ų
Buried surface area upon binding
BSA apolar 369.9Ų
Hydrophobic contacts buried
BSA polar 139.2Ų
Polar contacts buried
Fraction buried 77.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2233.2Ų
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 759.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)