FAIRMol

Z871871932

Pose ID 4426 Compound 1568 Pose 363

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
T07
T. brucei PTR1 T. brucei
Ligand Z871871932
PDB6RX6↗

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
29.1 kcal/mol
Protein clashes
2
Internal clashes
4
Native overlap
contact recall 0.53, Jaccard 0.53, H-bond role recall 0.60
Burial
94%
Hydrophobic fit
66%
Reason: no major geometry red flags detected
2 protein-contact clashes 4 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 ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-2.186 kcal/mol/HA) ✓ Good fit quality (FQ -14.46) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ High strain energy (29.1 kcal/mol) ✗ Geometry warnings
Score
-26.231
kcal/mol
LE
-2.186
kcal/mol/HA
Fit Quality
-14.46
FQ (Leeson)
HAC
12
heavy atoms
MW
179
Da
LogP
-3.25
cLogP
Final rank
-0.0345
rank score
Inter norm
-2.569
normalised
Contacts
10
H-bonds 11
Strain ΔE
29.1 kcal/mol
SASA buried
94%
Lipo contact
66% BSA apolar/total
SASA unbound
349 Ų
Apolar buried
217 Ų

Interaction summary

HBD 5 HBA 1 HY 3 PI 0 CLASH 4

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

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
NameTbPTR1_cW_6RX6_ReadyContacts19
PoseOpen native poseHB0
IFP residues
ARG14 ASP161 CYS168 GLY205 LEU208 LEU209 LYS178 MET213 NAP301 PHE171 PHE97 PRO210 PRO99 SER207 SER95 TRP221 TYR174 TYR98 VAL206
Current overlap10Native recall0.53
Jaccard0.53RMSD-
HB strict4Strict recall0.67
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.60

Protein summary

275 residues
Protein targetT07Atoms3932
Residues275Chains3
Residue summaryLEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103

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:NAP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
343 -0.33109122704673616 -2.35809 -28.2531 8 7 0 0.00 0.00 - no Open
386 -0.11484800742648797 -2.26229 -25.4219 7 9 0 0.00 0.00 - no Open
363 -0.034518270883363164 -2.56855 -26.2314 11 10 10 0.53 0.60 - 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 -26.231kcal/mol
Ligand efficiency (LE) -2.1860kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.461
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 12HA

Physicochemical properties
Molecular weight 179.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -3.25
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 107.73kcal/mol
Minimised FF energy 78.60kcal/mol

SASA & burial

✓ computed
SASA (unbound) 349.0Ų
Total solvent-accessible surface area of free ligand
BSA total 327.6Ų
Buried surface area upon binding
BSA apolar 216.5Ų
Hydrophobic contacts buried
BSA polar 111.0Ų
Polar contacts buried
Fraction buried 93.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1340.5Ų
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 2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 935.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)