FAIRMol

Z49620451

Pose ID 14013 Compound 1385 Pose 455

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 Z49620451
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
41.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.87, H-bond role recall 0.78
Burial
72%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.072 kcal/mol/HA) ✓ Good fit quality (FQ -10.00) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (41.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-28.950
kcal/mol
LE
-1.072
kcal/mol/HA
Fit Quality
-10.00
FQ (Leeson)
HAC
27
heavy atoms
MW
360
Da
LogP
3.51
cLogP
Final rank
5.9568
rank score
Inter norm
-1.015
normalised
Contacts
14
H-bonds 15
Strain ΔE
41.2 kcal/mol
SASA buried
72%
Lipo contact
74% BSA apolar/total
SASA unbound
617 Ų
Apolar buried
327 Ų

Interaction summary

HBD 2 HBA 7 HY 2 PI 4 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 overlap13Native recall0.93
Jaccard0.87RMSD-
HB strict8Strict recall0.67
HB same residue+role7HB role recall0.78
HB same residue7HB residue recall0.88

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
428 3.0470121335638853 -1.12909 -30.2411 12 17 0 0.00 0.00 - no Open
471 3.264583038807944 -1.14449 -30.3 11 10 0 0.00 0.00 - no Open
488 3.8794607391546156 -0.83565 -25.8456 6 14 0 0.00 0.00 - no Open
455 5.956828827546403 -1.01479 -28.9503 15 14 13 0.93 0.78 - 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 -28.950kcal/mol
Ligand efficiency (LE) -1.0722kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.004
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 360.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.51
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 41.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 144.97kcal/mol
Minimised FF energy 103.78kcal/mol

SASA & burial

✓ computed
SASA (unbound) 616.6Ų
Total solvent-accessible surface area of free ligand
BSA total 444.8Ų
Buried surface area upon binding
BSA apolar 326.7Ų
Hydrophobic contacts buried
BSA polar 118.0Ų
Polar contacts buried
Fraction buried 72.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2219.0Ų
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 761.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)