FAIRMol

Z57281539

Pose ID 14209 Compound 187 Pose 651

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 Z57281539
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
17.9 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.86, Jaccard 0.67, H-bond role recall 0.44
Burial
83%
Hydrophobic fit
80%
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 (-1.232 kcal/mol/HA) ✓ Good fit quality (FQ -10.51) ✓ Good H-bonds (5 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Moderate strain (17.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-25.875
kcal/mol
LE
-1.232
kcal/mol/HA
Fit Quality
-10.51
FQ (Leeson)
HAC
21
heavy atoms
MW
301
Da
LogP
4.12
cLogP
Final rank
3.2020
rank score
Inter norm
-1.270
normalised
Contacts
16
H-bonds 6
Strain ΔE
17.9 kcal/mol
SASA buried
83%
Lipo contact
80% BSA apolar/total
SASA unbound
504 Ų
Apolar buried
333 Ų

Interaction summary

HBD 3 HBA 2 HY 5 PI 3 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 overlap12Native recall0.86
Jaccard0.67RMSD-
HB strict4Strict recall0.33
HB same residue+role4HB role recall0.44
HB same residue4HB residue recall0.50

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
635 0.7797543063660407 -1.03864 -23.8267 6 12 0 0.00 0.00 - no Open
629 1.4429483420959466 -1.27465 -24.7705 4 16 0 0.00 0.00 - no Open
651 2.2720410504418993 -1.07823 -21.4419 4 11 0 0.00 0.00 - no Open
651 3.201970499986924 -1.26973 -25.8745 6 16 12 0.86 0.44 - 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 -25.875kcal/mol
Ligand efficiency (LE) -1.2321kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.510
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 300.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.12
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 66.19kcal/mol
Minimised FF energy 48.33kcal/mol

SASA & burial

✓ computed
SASA (unbound) 503.7Ų
Total solvent-accessible surface area of free ligand
BSA total 419.7Ų
Buried surface area upon binding
BSA apolar 333.5Ų
Hydrophobic contacts buried
BSA polar 86.2Ų
Polar contacts buried
Fraction buried 83.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2128.8Ų
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 770.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)