FAIRMol

ulfkktlib_1088

Pose ID 8255 Compound 3967 Pose 125

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
T13
T. brucei ODC (Active site) T. brucei Active site
Ligand ulfkktlib_1088
PDB1F3T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Strong hit SASA cached
Strong candidate with consistent geometry
Binding strong Geometry high Native strong SASA done
Strain ΔE
19.0 kcal/mol
Protein clashes
0
Internal clashes
0
Native overlap
contact recall 0.63, Jaccard 0.60, H-bond role recall 0.57
Burial
86%
Hydrophobic fit
71%
Reason: no major geometry red flags detected
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 ↗
Strong hit Multiple positive indicators. High-priority candidate for follow-up.
✓ Excellent LE (-2.452 kcal/mol/HA) ✓ Good fit quality (FQ -15.48) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ Moderate strain (19.0 kcal/mol)
Score
-26.970
kcal/mol
LE
-2.452
kcal/mol/HA
Fit Quality
-15.48
FQ (Leeson)
HAC
11
heavy atoms
MW
156
Da
LogP
-1.11
cLogP
Final rank
-0.3812
rank score
Inter norm
-2.514
normalised
Contacts
13
H-bonds 10
Strain ΔE
19.0 kcal/mol
SASA buried
86%
Lipo contact
71% BSA apolar/total
SASA unbound
338 Ų
Apolar buried
205 Ų

Interaction summary

HBD 4 HBA 3 HY 2 PI 1 CLASH 0

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
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: permissive.
Name1F3TContacts19
PoseOpen native poseHB0
IFP residues
ALA111 ALA67 ARG154 ARG277 ASP332 ASP88 CYS70 GLU274 GLY236 GLY237 GLY276 HIS197 LYS69 PHE238 PRO275 SER200 TYR278 TYR331 TYR389
Current overlap12Native recall0.63
Jaccard0.60RMSD-
HB strict4Strict recall0.44
HB same residue+role4HB role recall0.57
HB same residue4HB residue recall0.57

Protein summary

411 residues
Protein targetT13Atoms6340
Residues411Chains1
Residue summaryVAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
125 -0.3812123142007929 -2.51389 -26.9698 10 13 12 0.63 0.57 - 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 -26.970kcal/mol
Ligand efficiency (LE) -2.4518kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -15.482
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 11HA

Physicochemical properties
Molecular weight 156.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.11
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 55.59kcal/mol
Minimised FF energy 36.58kcal/mol

SASA & burial

✓ computed
SASA (unbound) 337.8Ų
Total solvent-accessible surface area of free ligand
BSA total 290.0Ų
Buried surface area upon binding
BSA apolar 205.2Ų
Hydrophobic contacts buried
BSA polar 84.8Ų
Polar contacts buried
Fraction buried 85.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2325.4Ų
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 3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1377.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)