FAIRMol

Z19456024

Pose ID 14053 Compound 1319 Pose 495

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
T21
T. cruzi R5P T. cruzi
Ligand Z19456024
PDB3K7O↗

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
19.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.79, Jaccard 0.65, H-bond role recall 0.33
Burial
60%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
2 protein-contact clashes 45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model
ECOscore
0.419
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.490
ADMET + ECO + DL
ADMETscore (GDS)
0.551
absorption · distr. · metab.
DLscore
0.424
drug-likeness
P(SAFE)
0.74
GDS classification
ADMET alerts (in-silico)
hERG High Ames Clear DILI Risk
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.836 kcal/mol/HA) ✓ Good fit quality (FQ -8.22) ✓ Strong H-bond network (6 bonds) ✓ Good burial (60% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Moderate strain (19.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-26.754
kcal/mol
LE
-0.836
kcal/mol/HA
Fit Quality
-8.22
FQ (Leeson)
HAC
32
heavy atoms
MW
467
Da
LogP
4.70
cLogP
Final rank
3.1880
rank score
Inter norm
-0.766
normalised
Contacts
14
H-bonds 11
Strain ΔE
19.6 kcal/mol
SASA buried
60%
Lipo contact
74% BSA apolar/total
SASA unbound
718 Ų
Apolar buried
319 Ų

Interaction summary

HBA 6 HY 2 PI 4 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.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap11Native recall0.79
Jaccard0.65RMSD-
HB strict5Strict recall0.42
HB same residue+role3HB role recall0.33
HB same residue3HB residue recall0.38

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
481 0.833260595904217 -0.99353 -31.3183 8 13 0 0.00 0.00 - no Open
488 0.9430789113896668 -0.763464 -24.1793 3 16 0 0.00 0.00 - no Open
469 2.5792744908747576 -0.930947 -30.9076 7 15 0 0.00 0.00 - no Open
482 2.61080621143186 -0.91774 -24.0255 12 19 0 0.00 0.00 - no Open
503 2.6537518010083168 -0.872065 -27.8131 5 13 0 0.00 0.00 - no Open
537 2.741837643516047 -0.70956 -24.207 4 16 0 0.00 0.00 - no Open
476 2.8526863726121 -0.830155 -26.7459 15 14 0 0.00 0.00 - no Open
495 3.187958920184594 -0.765818 -26.7542 11 14 11 0.79 0.33 - no Current
516 3.9807987113699346 -0.690298 -20.9193 5 14 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 -26.754kcal/mol
Ligand efficiency (LE) -0.8361kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.222
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 466.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.70
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 47.12kcal/mol
Minimised FF energy 27.50kcal/mol

SASA & burial

✓ computed
SASA (unbound) 718.2Ų
Total solvent-accessible surface area of free ligand
BSA total 431.6Ų
Buried surface area upon binding
BSA apolar 319.3Ų
Hydrophobic contacts buried
BSA polar 112.3Ų
Polar contacts buried
Fraction buried 60.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2211.2Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 786.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)