FAIRMol

Z20224548

Pose ID 13388 Compound 1985 Pose 509

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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand Z20224548
PDB9IFH↗

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 high Native strong SASA done
Strain ΔE
15.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.67, H-bond role recall 1.00
Burial
55%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
2 protein-contact clashes 43% of hydrophobic surface appears solvent-exposed (9/21 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)
0.411
ADMET + ECO + DL
ADMETscore (GDS)
0.456
absorption · distr. · metab.
DLscore
0.407
drug-likeness
P(SAFE)
0.06
GDS classification
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.518 kcal/mol/HA) ✓ Good fit quality (FQ -4.99) ✓ Good H-bonds (4 bonds) ✓ Good burial (55% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Moderate strain (15.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-15.530
kcal/mol
LE
-0.518
kcal/mol/HA
Fit Quality
-4.99
FQ (Leeson)
HAC
30
heavy atoms
MW
437
Da
LogP
3.40
cLogP
Final rank
3.2172
rank score
Inter norm
-0.622
normalised
Contacts
12
H-bonds 6
Strain ΔE
15.7 kcal/mol
SASA buried
55%
Lipo contact
83% BSA apolar/total
SASA unbound
698 Ų
Apolar buried
315 Ų

Interaction summary

HBD 3 HBA 1 HY 3 PI 2 CLASH 2

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

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.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap8Native recall1.00
Jaccard0.67RMSD-
HB strict1Strict recall0.50
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

Protein summary

492 residues
Protein targetT20Atoms7539
Residues492Chains1
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:221

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:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
488 0.8940092286458533 -0.954382 -27.6254 6 11 0 0.00 0.00 - no Open
539 1.2360485669916466 -0.685753 -18.9354 4 10 0 0.00 0.00 - no Open
547 2.4435687177671146 -0.784743 -23.7912 5 13 0 0.00 0.00 - no Open
562 2.528526226010032 -0.779809 -21.8824 6 13 0 0.00 0.00 - no Open
509 3.2171657130266995 -0.622403 -15.5303 6 12 8 1.00 1.00 - no Current
512 3.753331866444438 -1.00024 -29.9354 13 22 0 0.00 0.00 - no Open
525 3.871093935313322 -0.825245 -24.8157 11 18 0 0.00 0.00 - no Open
507 4.281995032576658 -1.04686 -25.8998 10 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 -15.530kcal/mol
Ligand efficiency (LE) -0.5177kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.994
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 436.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.40
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -75.56kcal/mol
Minimised FF energy -91.22kcal/mol

SASA & burial

✓ computed
SASA (unbound) 698.5Ų
Total solvent-accessible surface area of free ligand
BSA total 380.7Ų
Buried surface area upon binding
BSA apolar 314.9Ų
Hydrophobic contacts buried
BSA polar 65.8Ų
Polar contacts buried
Fraction buried 54.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3071.7Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1510.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)