FAIRMol

Z1521554012

Pose ID 14129 Compound 1451 Pose 571

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 Z1521554012
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
31.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.78, H-bond role recall 0.78
Burial
87%
Hydrophobic fit
58%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.030 kcal/mol/HA) ✓ Good fit quality (FQ -9.73) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (87% SASA buried) ✗ Very high strain energy (31.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-28.853
kcal/mol
LE
-1.030
kcal/mol/HA
Fit Quality
-9.73
FQ (Leeson)
HAC
28
heavy atoms
MW
398
Da
LogP
3.70
cLogP
Final rank
3.7610
rank score
Inter norm
-1.064
normalised
Contacts
18
H-bonds 14
Strain ΔE
31.4 kcal/mol
SASA buried
87%
Lipo contact
58% BSA apolar/total
SASA unbound
556 Ų
Apolar buried
283 Ų

Interaction summary

HBD 1 HBA 8 HY 5 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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 overlap14Native recall1.00
Jaccard0.78RMSD-
HB strict8Strict recall0.67
HB same residue+role7HB role recall0.78
HB same residue6HB residue recall0.75

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
541 1.1756627018338413 -1.07597 -27.1024 8 11 0 0.00 0.00 - no Open
549 2.1077041195670354 -0.929171 -24.9126 3 15 0 0.00 0.00 - no Open
577 2.689294324477287 -0.751854 -19.032 5 13 0 0.00 0.00 - no Open
576 3.045521506689257 -0.880563 -22.2631 5 13 0 0.00 0.00 - no Open
571 3.7610343430078648 -1.06427 -28.8526 14 18 14 1.00 0.78 - no Current
572 4.364803537312127 -0.889484 -23.7896 6 14 0 0.00 0.00 - no Open
563 4.520953703473275 -0.951393 -24.1315 3 14 0 0.00 0.00 - no Open
544 5.1376893518949105 -0.987943 -22.5162 16 17 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 -28.853kcal/mol
Ligand efficiency (LE) -1.0304kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.728
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 398.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.70
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.44kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 4.52kcal/mol
Minimised FF energy -26.92kcal/mol

SASA & burial

✓ computed
SASA (unbound) 556.3Ų
Total solvent-accessible surface area of free ligand
BSA total 484.6Ų
Buried surface area upon binding
BSA apolar 282.9Ų
Hydrophobic contacts buried
BSA polar 201.6Ų
Polar contacts buried
Fraction buried 87.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 58.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2053.1Ų
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 760.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)