FAIRMol

MK47

Pose ID 13822 Compound 584 Pose 264

DB SELECTIONDocking 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 MK47
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
21.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.78, H-bond role recall 0.44
Burial
78%
Hydrophobic fit
64%
Reason: no major geometry red flags detected
2 protein-contact clashes 38% of hydrophobic surface appears solvent-exposed (6/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.897 kcal/mol/HA) ✓ Good fit quality (FQ -8.04) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (64%) ✗ High strain energy (21.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-21.537
kcal/mol
LE
-0.897
kcal/mol/HA
Fit Quality
-8.04
FQ (Leeson)
HAC
24
heavy atoms
MW
367
Da
LogP
3.19
cLogP
Final rank
1.8324
rank score
Inter norm
-1.136
normalised
Contacts
18
H-bonds 11
Strain ΔE
21.1 kcal/mol
SASA buried
78%
Lipo contact
64% BSA apolar/total
SASA unbound
622 Ų
Apolar buried
310 Ų

Interaction summary

HBD 1 HBA 6 HY 3 PI 3 CLASH 2

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 overlap14Native recall1.00
Jaccard0.78RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
HB same residue5HB residue recall0.62

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
184 0.31439389166778003 -1.40551 -32.0406 12 18 0 0.00 0.00 - no Open
285 0.7378236916649001 -1.07057 -19.17 10 13 0 0.00 0.00 - no Open
264 1.832378261869399 -1.13636 -21.5369 11 18 14 1.00 0.44 - no Current
324 3.4984978735652543 -1.15564 -23.385 4 11 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 -21.537kcal/mol
Ligand efficiency (LE) -0.8974kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.042
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 366.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.19
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 26.07kcal/mol
Minimised FF energy 5.01kcal/mol

SASA & burial

✓ computed
SASA (unbound) 622.2Ų
Total solvent-accessible surface area of free ligand
BSA total 483.6Ų
Buried surface area upon binding
BSA apolar 310.0Ų
Hydrophobic contacts buried
BSA polar 173.6Ų
Polar contacts buried
Fraction buried 77.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 64.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2139.8Ų
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 733.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)