FAIRMol

Z18522399

Pose ID 8748 Compound 3901 Pose 618

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
T13
T. brucei ODC (Active site) T. brucei Active site
Ligand Z18522399
PDB1F3T↗

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
30.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.74, Jaccard 0.54, H-bond role recall 0.29
Burial
80%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 42% of hydrophobic surface appears solvent-exposed (8/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.361
ADMET + ECO + DL
ADMETscore (GDS)
0.331
absorption · distr. · metab.
DLscore
0.462
drug-likeness
P(SAFE)
0.26
GDS classification
ADMET alerts (in-silico)
hERG High Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.853 kcal/mol/HA) ✓ Good fit quality (FQ -8.22) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Very high strain energy (30.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-25.578
kcal/mol
LE
-0.853
kcal/mol/HA
Fit Quality
-8.22
FQ (Leeson)
HAC
30
heavy atoms
MW
518
Da
LogP
3.39
cLogP
Final rank
2.8873
rank score
Inter norm
-0.949
normalised
Contacts
21
H-bonds 10
Strain ΔE
30.9 kcal/mol
SASA buried
80%
Lipo contact
80% BSA apolar/total
SASA unbound
711 Ų
Apolar buried
457 Ų

Interaction summary

HBA 6 HY 6 PI 1 CLASH 3

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

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.
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 overlap14Native recall0.74
Jaccard0.54RMSD-
HB strict2Strict recall0.22
HB same residue+role2HB role recall0.29
HB same residue2HB residue recall0.29

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
618 2.8873389375311334 -0.948526 -25.5779 10 21 14 0.74 0.29 - no Current
606 3.4745297239786606 -0.915019 -21.1489 13 19 0 0.00 0.00 - no Open
634 4.742434382860903 -1.00297 -27.7013 7 19 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 -25.578kcal/mol
Ligand efficiency (LE) -0.8526kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.224
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 517.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.39
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -6.92kcal/mol
Minimised FF energy -37.80kcal/mol

SASA & burial

✓ computed
SASA (unbound) 711.2Ų
Total solvent-accessible surface area of free ligand
BSA total 572.1Ų
Buried surface area upon binding
BSA apolar 457.2Ų
Hydrophobic contacts buried
BSA polar 115.0Ų
Polar contacts buried
Fraction buried 80.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2622.7Ų
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 1394.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)