FAIRMol

MK172

Pose ID 13836 Compound 1785 Pose 278

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 MK172
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 high Native strong SASA done
Strain ΔE
22.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.79, Jaccard 0.65, H-bond role recall 0.67
Burial
66%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
1 protein-contact clashes 46% of hydrophobic surface appears solvent-exposed (13/28 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
B — Bioaccumulative (BCF>2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.570 kcal/mol/HA) ✓ Good fit quality (FQ -5.66) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ High strain energy (22.4 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (7) ✗ Many internal clashes (19)
Score
-18.816
kcal/mol
LE
-0.570
kcal/mol/HA
Fit Quality
-5.66
FQ (Leeson)
HAC
33
heavy atoms
MW
439
Da
LogP
5.92
cLogP
Final rank
2.4303
rank score
Inter norm
-0.741
normalised
Contacts
14
H-bonds 12
Strain ΔE
22.4 kcal/mol
SASA buried
66%
Lipo contact
76% BSA apolar/total
SASA unbound
729 Ų
Apolar buried
369 Ų

Interaction summary

HBA 7 HY 2 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap11Native recall0.79
Jaccard0.65RMSD-
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
259 1.2497707324385667 -0.848591 -24.6982 1 13 0 0.00 0.00 - no Open
278 2.430330756882116 -0.740586 -18.816 12 14 11 0.79 0.67 - no Current
297 3.321419821143468 -0.731548 -21.3962 5 14 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 -18.816kcal/mol
Ligand efficiency (LE) -0.5702kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.657
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 438.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.92
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.36kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 95.06kcal/mol
Minimised FF energy 72.70kcal/mol

SASA & burial

✓ computed
SASA (unbound) 729.1Ų
Total solvent-accessible surface area of free ligand
BSA total 484.6Ų
Buried surface area upon binding
BSA apolar 369.5Ų
Hydrophobic contacts buried
BSA polar 115.2Ų
Polar contacts buried
Fraction buried 66.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2344.9Ų
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 750.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)