FAIRMol

Z45635483

Pose ID 14220 Compound 2247 Pose 662

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 Z45635483
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
24.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.78
Burial
75%
Hydrophobic fit
66%
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 (-1.082 kcal/mol/HA) ✓ Good fit quality (FQ -9.70) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ High strain energy (24.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-25.977
kcal/mol
LE
-1.082
kcal/mol/HA
Fit Quality
-9.70
FQ (Leeson)
HAC
24
heavy atoms
MW
368
Da
LogP
2.43
cLogP
Strain ΔE
24.9 kcal/mol
SASA buried
75%
Lipo contact
66% BSA apolar/total
SASA unbound
607 Ų
Apolar buried
303 Ų

Interaction summary

HB 10 HY 7 PI 4 CLASH 1

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank2.576Score-25.977
Inter norm-1.185Intra norm0.103
Top1000noExcludedno
Contacts16H-bonds10
Artifact reasongeometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.9
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 MET98 ARG113 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 PRO12 SER71 TYR46

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 overlap13Native recall0.93
Jaccard0.76RMSD-
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
641 0.996170229026272 -1.32395 -28.1168 8 13 0 0.00 0.00 - no Open
635 1.5521669381048986 -1.09042 -23.7226 6 14 0 0.00 0.00 - no Open
647 2.5350330653132933 -1.18347 -26.7149 11 17 0 0.00 0.00 - no Open
662 2.5760465111665063 -1.18521 -25.9775 10 16 13 0.93 0.78 - no Current
643 2.859482682481522 -0.983196 -22.5121 9 13 0 0.00 0.00 - no Open
653 2.912148041490271 -1.31011 -29.0433 12 20 0 0.00 0.00 - no Open
651 3.165601413469841 -0.982393 -21.7643 6 10 0 0.00 0.00 - no Open
653 3.221699438426105 -1.16465 -25.7672 9 15 0 0.00 0.00 - no Open
658 5.142005379099134 -1.15028 -26.4406 13 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 -25.977kcal/mol
Ligand efficiency (LE) -1.0824kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.700
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 368.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.43
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -56.30kcal/mol
Minimised FF energy -81.21kcal/mol

SASA & burial

✓ computed
SASA (unbound) 607.4Ų
Total solvent-accessible surface area of free ligand
BSA total 457.6Ų
Buried surface area upon binding
BSA apolar 303.2Ų
Hydrophobic contacts buried
BSA polar 154.4Ų
Polar contacts buried
Fraction buried 75.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2165.8Ų
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 759.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)