FAIRMol

Z25107081

Pose ID 14203 Compound 1566 Pose 645

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 Z25107081
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
12.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.86, Jaccard 0.75, H-bond role recall 0.56
Burial
83%
Hydrophobic fit
55%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.395 kcal/mol/HA) ✓ Good fit quality (FQ -11.44) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (83% SASA buried) ✗ Moderate strain (12.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-26.508
kcal/mol
LE
-1.395
kcal/mol/HA
Fit Quality
-11.44
FQ (Leeson)
HAC
19
heavy atoms
MW
292
Da
LogP
2.64
cLogP
Final rank
1.3545
rank score
Inter norm
-1.497
normalised
Contacts
14
H-bonds 10
Strain ΔE
12.5 kcal/mol
SASA buried
83%
Lipo contact
55% BSA apolar/total
SASA unbound
483 Ų
Apolar buried
219 Ų

Interaction summary

HBD 1 HBA 6 HY 3 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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
Jaccard0.75RMSD-
HB strict6Strict recall0.50
HB same residue+role5HB role recall0.56
HB same residue5HB residue recall0.62

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
637 -0.12491101091613598 -1.50432 -29.0327 2 10 0 0.00 0.00 - no Open
624 0.859553254517949 -1.84028 -30.5415 8 11 0 0.00 0.00 - no Open
645 1.3544903360149785 -1.49695 -26.5081 10 14 12 0.86 0.56 - no Current
644 1.6425695927885842 -1.20951 -21.2053 7 13 0 0.00 0.00 - no Open
638 2.036705655377867 -1.58228 -28.5129 11 17 0 0.00 0.00 - no Open
644 2.4572488566700317 -1.44642 -26.4617 8 13 0 0.00 0.00 - no Open
632 2.5202235143508624 -1.84946 -32.4157 10 14 0 0.00 0.00 - no Open
641 5.406612215688473 -1.36205 -24.0266 14 16 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 -26.508kcal/mol
Ligand efficiency (LE) -1.3952kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.436
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 292.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.64
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 41.44kcal/mol
Minimised FF energy 28.95kcal/mol

SASA & burial

✓ computed
SASA (unbound) 482.7Ų
Total solvent-accessible surface area of free ligand
BSA total 399.7Ų
Buried surface area upon binding
BSA apolar 219.5Ų
Hydrophobic contacts buried
BSA polar 180.2Ų
Polar contacts buried
Fraction buried 82.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 54.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2003.3Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 731.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)