Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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
23.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.33
Reason: no major geometry red flags detected
1 protein-contact clashes
41% of hydrophobic surface appears solvent-exposed (12/29 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.
Not B (BCF≤2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.751 kcal/mol/HA)
✓ Good fit quality (FQ -7.31)
✓ Good H-bonds (3 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ High strain energy (23.0 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-23.275
kcal/mol
LE
-0.751
kcal/mol/HA
Fit Quality
-7.31
FQ (Leeson)
HAC
31
heavy atoms
MW
417
Da
LogP
5.74
cLogP
Final rank
1.9081
rank score
Inter norm
-0.883
normalised
Contacts
16
H-bonds 5
Interaction summary
HBD 1
HBA 2
HY 3
PI 0
CLASH 1
Interaction summary
HBD 1
HBA 2
HY 3
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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.
| Name | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ASP10
CYS69
GLY70
GLY74
HIS11
ILE73
PRO12
SER71
TYR46
| ||
| Current overlap | 13 | Native recall | 0.93 |
| Jaccard | 0.76 | RMSD | - |
| HB strict | 3 | Strict recall | 0.25 |
| HB same residue+role | 3 | HB role recall | 0.33 |
| HB same residue | 3 | HB residue recall | 0.38 |
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG: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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 186 | 1.9081107695392754 | -0.882832 | -23.2746 | 5 | 16 | 13 | 0.93 | 0.33 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.275kcal/mol
Ligand efficiency (LE)
-0.7508kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.314
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
416.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.74
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
102.19kcal/mol
Minimised FF energy
79.20kcal/mol
SASA & burial
✓ computed
SASA (unbound)
705.0Ų
Total solvent-accessible surface area of free ligand
BSA total
529.7Ų
Buried surface area upon binding
BSA apolar
476.2Ų
Hydrophobic contacts buried
BSA polar
53.4Ų
Polar contacts buried
Fraction buried
75.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2353.8Ų
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
762.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)