FAIRMol

Z56781211

Pose ID 13996 Compound 1357 Pose 438

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 Z56781211
PDB3K7O↗

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 medium Native strong SASA done
Strain ΔE
22.7 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.86, Jaccard 0.80, H-bond role recall 0.22
Burial
69%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.992 kcal/mol/HA) ✓ Good fit quality (FQ -9.47) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (22.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-28.757
kcal/mol
LE
-0.992
kcal/mol/HA
Fit Quality
-9.47
FQ (Leeson)
HAC
29
heavy atoms
MW
380
Da
LogP
4.32
cLogP
Final rank
3.4417
rank score
Inter norm
-1.006
normalised
Contacts
13
H-bonds 9
Strain ΔE
22.7 kcal/mol
SASA buried
69%
Lipo contact
84% BSA apolar/total
SASA unbound
625 Ų
Apolar buried
358 Ų

Interaction summary

HBD 2 HBA 6 HY 2 PI 4 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap12Native recall0.86
Jaccard0.80RMSD-
HB strict3Strict recall0.25
HB same residue+role2HB role recall0.22
HB same residue2HB residue recall0.25

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
421 1.5107380157589754 -1.19651 -31.5511 12 13 0 0.00 0.00 - no Open
392 2.0393466344051294 -1.14197 -32.3388 5 15 0 0.00 0.00 - no Open
422 2.5020325984158265 -0.824247 -19.8611 7 13 0 0.00 0.00 - no Open
384 2.5226772709928533 -1.15055 -33.5848 6 13 0 0.00 0.00 - no Open
448 2.9849378761319296 -0.983949 -31.4423 6 12 0 0.00 0.00 - no Open
438 3.4416752268468827 -1.00556 -28.7569 9 13 12 0.86 0.22 - no Current
510 4.634483626967154 -0.856266 -26.3288 4 10 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 -28.757kcal/mol
Ligand efficiency (LE) -0.9916kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.466
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 380.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.32
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 142.61kcal/mol
Minimised FF energy 119.96kcal/mol

SASA & burial

✓ computed
SASA (unbound) 624.7Ų
Total solvent-accessible surface area of free ligand
BSA total 429.1Ų
Buried surface area upon binding
BSA apolar 358.1Ų
Hydrophobic contacts buried
BSA polar 71.0Ų
Polar contacts buried
Fraction buried 68.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2250.2Ų
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 776.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)