FAIRMol

KB_HAT_186

Pose ID 8955 Compound 19 Pose 147

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
T14
T. brucei ODC (G418 binding site) T. brucei G418 binding site
Ligand KB_HAT_186
PDB1NJJ↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
30.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.53, Jaccard 0.38, H-bond role recall 0.40
Burial
81%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
1 protein-contact clashes 56% of hydrophobic surface appears solvent-exposed (9/16 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. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG High Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.751 kcal/mol/HA) ✓ Good fit quality (FQ -6.74) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Very high strain energy (30.9 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (7) ✗ Internal clashes (7)
Score
-18.037
kcal/mol
LE
-0.751
kcal/mol/HA
Fit Quality
-6.74
FQ (Leeson)
HAC
24
heavy atoms
MW
473
Da
LogP
3.08
cLogP
Final rank
1.0994
rank score
Inter norm
-0.962
normalised
Contacts
14
H-bonds 8
Strain ΔE
30.9 kcal/mol
SASA buried
81%
Lipo contact
80% BSA apolar/total
SASA unbound
634 Ų
Apolar buried
410 Ų

Interaction summary

HBD 2 HBA 4 HY 4 PI 0 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

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

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.
Name1NJJContacts15
PoseOpen native poseHB0
IFP residues
ARG22 ARG242 ARG337 ARG342 ASP243 ASP385 GLN341 GLU384 LEU25 LEU339 LEU382 PRO340 PRO344 SER282 THR241
Current overlap8Native recall0.53
Jaccard0.38RMSD-
HB strict2Strict recall0.33
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.40

Protein summary

398 residues
Protein targetT14Atoms6140
Residues398Chains1
Residue summaryVAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170

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:ORX602

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
110 0.05545004169084947 -1.13326 -22.6829 2 18 0 0.00 0.00 - no Open
102 0.21457653819178174 -1.11276 -24.3289 4 18 0 0.00 0.00 - no Open
144 0.3618179180534178 -1.15872 -23.2936 3 16 0 0.00 0.00 - no Open
147 1.0993844137313031 -0.962226 -18.037 8 14 8 0.53 0.40 - no Current
133 1.3099080697784058 -1.11735 -20.8724 2 18 0 0.00 0.00 - no Open
81 2.4262362828667863 -1.17453 -23.9938 5 17 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 -18.037kcal/mol
Ligand efficiency (LE) -0.7515kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.735
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 473.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.08
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -79.31kcal/mol
Minimised FF energy -110.25kcal/mol

SASA & burial

✓ computed
SASA (unbound) 633.7Ų
Total solvent-accessible surface area of free ligand
BSA total 513.3Ų
Buried surface area upon binding
BSA apolar 410.1Ų
Hydrophobic contacts buried
BSA polar 103.2Ų
Polar contacts buried
Fraction buried 81.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2457.4Ų
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 3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1408.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)