FAIRMol

ulfkktlib_3115

Pose ID 13126 Compound 1999 Pose 247

DB SELECTIONDocking 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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand ulfkktlib_3115
PDB9IFH↗

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
59.1 kcal/mol
Protein clashes
0
Internal clashes
10
Native overlap
contact recall 0.75, Jaccard 0.46, H-bond role recall 1.00
Burial
66%
Hydrophobic fit
81%
Reason: 10 internal clashes, strain 59.1 kcal/mol
strain ΔE 59.1 kcal/mol 10 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 (-1.112 kcal/mol/HA) ✓ Good fit quality (FQ -8.69) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Extreme strain energy (59.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-18.899
kcal/mol
LE
-1.112
kcal/mol/HA
Fit Quality
-8.69
FQ (Leeson)
HAC
17
heavy atoms
MW
232
Da
LogP
-0.99
cLogP
Final rank
3.0827
rank score
Inter norm
-1.161
normalised
Contacts
11
H-bonds 7
Strain ΔE
59.1 kcal/mol
SASA buried
66%
Lipo contact
81% BSA apolar/total
SASA unbound
455 Ų
Apolar buried
246 Ų

Interaction summary

HBD 4 HBA 2 HY 3 PI 0 CLASH 0

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

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap6Native recall0.75
Jaccard0.46RMSD-
HB strict1Strict recall0.50
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

Protein summary

492 residues
Protein targetT20Atoms7539
Residues492Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:221

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
204 1.0147583290048947 -1.9828 -34.433 12 13 0 0.00 0.00 - no Open
236 2.879389713994691 -1.46656 -23.1385 11 13 0 0.00 0.00 - no Open
247 3.082690505797992 -1.16066 -18.8993 7 11 6 0.75 1.00 - 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 -18.899kcal/mol
Ligand efficiency (LE) -1.1117kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.693
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 17HA

Physicochemical properties
Molecular weight 232.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.99
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 59.08kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 264.07kcal/mol
Minimised FF energy 205.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 455.2Ų
Total solvent-accessible surface area of free ligand
BSA total 302.4Ų
Buried surface area upon binding
BSA apolar 245.9Ų
Hydrophobic contacts buried
BSA polar 56.4Ų
Polar contacts buried
Fraction buried 66.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2964.2Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1497.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)