FAIRMol

Z30857856

Pose ID 10088 Compound 1507 Pose 602

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
T15
T. brucei TR (Dimer cleft site) T. brucei Dimer cleft site
Ligand Z30857856
PDB9IFF↗

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 medium Native strong SASA done
Strain ΔE
14.2 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.69, Jaccard 0.45
Burial
81%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 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 ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.024 kcal/mol/HA) ✓ Good fit quality (FQ -8.73) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Moderate strain (14.2 kcal/mol) ✗ Geometry warnings
Score
-21.504
kcal/mol
LE
-1.024
kcal/mol/HA
Fit Quality
-8.73
FQ (Leeson)
HAC
21
heavy atoms
MW
324
Da
LogP
1.30
cLogP
Final rank
2.9961
rank score
Inter norm
-1.121
normalised
Contacts
16
H-bonds 8
Strain ΔE
14.2 kcal/mol
SASA buried
81%
Lipo contact
76% BSA apolar/total
SASA unbound
572 Ų
Apolar buried
349 Ų

Interaction summary

HBD 3 HBA 3 HY 8 PI 1 CLASH 5

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

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap9Native recall0.69
Jaccard0.45RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

489 residues
Protein targetT15Atoms7420
Residues489Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
575 -0.5432637881270508 -1.14591 -23.2167 0 13 0 0.00 - - no Open
567 2.322521965187432 -1.3616 -27.1738 11 17 0 0.00 - - no Open
582 2.718046502838943 -1.30158 -23.551 4 17 0 0.00 - - no Open
602 2.9961009595015486 -1.12051 -21.5038 8 16 9 0.69 - - 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 -21.504kcal/mol
Ligand efficiency (LE) -1.0240kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.734
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 324.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.30
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -68.56kcal/mol
Minimised FF energy -82.79kcal/mol

SASA & burial

✓ computed
SASA (unbound) 571.7Ų
Total solvent-accessible surface area of free ligand
BSA total 462.6Ų
Buried surface area upon binding
BSA apolar 349.2Ų
Hydrophobic contacts buried
BSA polar 113.5Ų
Polar contacts buried
Fraction buried 80.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2891.3Ų
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 4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1521.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)