FAIRMol

Z275128596

Pose ID 4518 Compound 2591 Pose 455

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 Z275128596
PDB6RX6↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
13.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.74, Jaccard 0.74, H-bond role recall 1.00
Burial
99%
Hydrophobic fit
85%
Reason: no major geometry red flags detected
1 protein-contact 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 ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.916 kcal/mol/HA) ✓ Good fit quality (FQ -15.71) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (99% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Moderate strain (13.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-36.408
kcal/mol
LE
-1.916
kcal/mol/HA
Fit Quality
-15.71
FQ (Leeson)
HAC
19
heavy atoms
MW
255
Da
LogP
-0.33
cLogP
Final rank
1.1783
rank score
Inter norm
-1.892
normalised
Contacts
14
H-bonds 14
Strain ΔE
13.5 kcal/mol
SASA buried
99%
Lipo contact
85% BSA apolar/total
SASA unbound
470 Ų
Apolar buried
393 Ų

Interaction summary

HBD 7 HBA 1 HY 4 PI 3 CLASH 1

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

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 overlap14Native recall0.74
Jaccard0.74RMSD-
HB strict6Strict recall1.00
HB same residue+role5HB role recall1.00
HB same residue5HB residue recall1.00

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
478 1.0310094338815923 -1.80601 -34.8023 13 15 15 0.79 1.00 - no Open
455 1.178342992631992 -1.89205 -36.4085 14 14 14 0.74 1.00 - no Current
465 1.90213143168868 -1.44597 -27.953 11 18 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 -36.408kcal/mol
Ligand efficiency (LE) -1.9162kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -15.707
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 255.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.33
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.52kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 99.88kcal/mol
Minimised FF energy 86.36kcal/mol

SASA & burial

✓ computed
SASA (unbound) 470.2Ų
Total solvent-accessible surface area of free ligand
BSA total 464.0Ų
Buried surface area upon binding
BSA apolar 392.9Ų
Hydrophobic contacts buried
BSA polar 71.1Ų
Polar contacts buried
Fraction buried 98.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1531.5Ų
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 919.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)