FAIRMol

Z237995644

Pose ID 14163 Compound 285 Pose 605

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 Z237995644
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 high Native strong SASA done
Strain ΔE
14.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.86, Jaccard 0.75, H-bond role recall 0.44
Burial
65%
Hydrophobic fit
68%
Reason: no major geometry red flags detected
1 protein-contact clashes 61% of hydrophobic surface is solvent-exposed (14/23 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.892 kcal/mol/HA) ✓ Good fit quality (FQ -8.60) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (65% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ Moderate strain (14.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-26.750
kcal/mol
LE
-0.892
kcal/mol/HA
Fit Quality
-8.60
FQ (Leeson)
HAC
30
heavy atoms
MW
413
Da
LogP
5.30
cLogP
Final rank
4.2774
rank score
Inter norm
-0.922
normalised
Contacts
14
H-bonds 11
Strain ΔE
14.7 kcal/mol
SASA buried
65%
Lipo contact
68% BSA apolar/total
SASA unbound
666 Ų
Apolar buried
297 Ų

Interaction summary

HBA 7 HY 2 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+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
575 1.0399056885554303 -0.751969 -21.6104 1 17 0 0.00 0.00 - no Open
575 1.2383004177190995 -0.879713 -24.9612 3 14 0 0.00 0.00 - no Open
593 1.840988622981869 -0.872435 -23.9498 5 17 0 0.00 0.00 - no Open
601 2.3276582312652585 -0.752765 -24.4998 5 14 0 0.00 0.00 - no Open
574 2.6007481059821833 -0.753229 -21.5097 4 11 0 0.00 0.00 - no Open
599 2.7382383736726044 -1.03726 -27.9313 6 24 0 0.00 0.00 - no Open
594 3.260885981020757 -0.879028 -23.4199 4 16 0 0.00 0.00 - no Open
578 3.268899464166515 -1.08062 -31.5572 7 18 0 0.00 0.00 - no Open
605 4.277421972823018 -0.921936 -26.7502 11 14 12 0.86 0.44 - no Current
587 4.87930352531888 -1.00805 -27.8762 7 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 -26.750kcal/mol
Ligand efficiency (LE) -0.8917kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.601
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 413.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.30
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.75kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 59.84kcal/mol
Minimised FF energy 45.09kcal/mol

SASA & burial

✓ computed
SASA (unbound) 665.5Ų
Total solvent-accessible surface area of free ligand
BSA total 435.4Ų
Buried surface area upon binding
BSA apolar 296.7Ų
Hydrophobic contacts buried
BSA polar 138.7Ų
Polar contacts buried
Fraction buried 65.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2184.6Ų
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 789.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)