FAIRMol

Z19651549

Pose ID 14123 Compound 1570 Pose 565

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 Z19651549
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 medium Native strong SASA done
Strain ΔE
15.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.67
Burial
78%
Hydrophobic fit
65%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.128 kcal/mol/HA) ✓ Good fit quality (FQ -9.62) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ Moderate strain (15.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-23.688
kcal/mol
LE
-1.128
kcal/mol/HA
Fit Quality
-9.62
FQ (Leeson)
HAC
21
heavy atoms
MW
301
Da
LogP
3.21
cLogP
Strain ΔE
15.7 kcal/mol
SASA buried
78%
Lipo contact
65% BSA apolar/total
SASA unbound
523 Ų
Apolar buried
265 Ų

Interaction summary

HB 11 HY 4 PI 3 CLASH 4

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 rank4.843Score-23.688
Inter norm-1.346Intra norm0.218
Top1000noExcludedno
Contacts16H-bonds11
Artifact reasongeometry warning; 7 clashes; 4 protein clashes
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 MET75 PRO12 SER43 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 strict7Strict recall0.58
HB same residue+role6HB role recall0.67
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
551 -0.10966209886901078 -1.29964 -25.3355 2 13 0 0.00 0.00 - no Open
532 1.0046581056658084 -1.50673 -28.6964 8 13 0 0.00 0.00 - no Open
558 1.8507984583927155 -0.895968 -16.1192 6 7 0 0.00 0.00 - no Open
548 2.3499413020302247 -1.40164 -21.5647 7 21 0 0.00 0.00 - no Open
536 2.4750002428206046 -1.35939 -27.4286 11 16 0 0.00 0.00 - no Open
542 2.63527126834114 -1.20429 -22.2029 6 11 0 0.00 0.00 - no Open
545 2.800134034659489 -1.54392 -31.1493 11 17 0 0.00 0.00 - no Open
541 3.544151329633376 -1.50159 -24.6005 12 18 0 0.00 0.00 - no Open
539 4.324614488326156 -1.4057 -25.737 10 16 0 0.00 0.00 - no Open
565 4.84275437333706 -1.34595 -23.6881 11 16 13 0.93 0.67 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -23.688kcal/mol
Ligand efficiency (LE) -1.1280kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.621
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 301.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.21
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.70kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 38.44kcal/mol
Minimised FF energy 22.74kcal/mol

SASA & burial

✓ computed
SASA (unbound) 522.9Ų
Total solvent-accessible surface area of free ligand
BSA total 408.3Ų
Buried surface area upon binding
BSA apolar 265.1Ų
Hydrophobic contacts buried
BSA polar 143.1Ų
Polar contacts buried
Fraction buried 78.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 64.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2098.0Ų
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 743.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)