FAIRMol

Z19455970

Pose ID 13981 Compound 2298 Pose 423

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
T21
T. cruzi R5P T. cruzi
Ligand Z19455970
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 medium Native strong SASA done
Strain ΔE
19.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.71, Jaccard 0.53, H-bond role recall 0.33
Burial
68%
Hydrophobic fit
65%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.864 kcal/mol/HA) ✓ Good fit quality (FQ -8.16) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ Moderate strain (19.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-24.195
kcal/mol
LE
-0.864
kcal/mol/HA
Fit Quality
-8.16
FQ (Leeson)
HAC
28
heavy atoms
MW
419
Da
LogP
3.01
cLogP
Final rank
3.7406
rank score
Inter norm
-1.006
normalised
Contacts
15
H-bonds 10
Strain ΔE
19.2 kcal/mol
SASA buried
68%
Lipo contact
65% BSA apolar/total
SASA unbound
651 Ų
Apolar buried
288 Ų

Interaction summary

HBA 7 HY 4 PI 4 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
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 overlap10Native recall0.71
Jaccard0.53RMSD-
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
391 0.8112587710984578 -0.883156 -21.7804 4 19 0 0.00 0.00 - no Open
388 1.761457712336876 -1.18388 -28.0949 12 17 0 0.00 0.00 - no Open
484 2.388298171391906 -0.868572 -20.6754 5 12 0 0.00 0.00 - no Open
101 2.911216982679596 -0.879119 -20.3872 5 13 0 0.00 0.00 - no Open
95 2.970006987126121 -1.08769 -25.015 13 16 0 0.00 0.00 - no Open
379 3.450130273935065 -0.998633 -22.0405 14 15 0 0.00 0.00 - no Open
423 3.7405836219795368 -1.00578 -24.1953 10 15 10 0.71 0.33 - no Current
160 3.885655564123343 -0.784425 -18.1914 7 14 0 0.00 0.00 - no Open
100 4.225272845749715 -1.07342 -27.2468 7 13 0 0.00 0.00 - no Open
73 5.143261743022093 -1.07475 -24.8662 12 15 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 -24.195kcal/mol
Ligand efficiency (LE) -0.8641kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.158
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 419.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.01
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -20.90kcal/mol
Minimised FF energy -40.05kcal/mol

SASA & burial

✓ computed
SASA (unbound) 650.8Ų
Total solvent-accessible surface area of free ligand
BSA total 442.3Ų
Buried surface area upon binding
BSA apolar 287.5Ų
Hydrophobic contacts buried
BSA polar 154.8Ų
Polar contacts buried
Fraction buried 68.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2153.1Ų
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 768.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)