FAIRMol

Z56929378

ID 1524

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: COCC/N=c1\scc(-c2cccs2)n1/N=C\c1cc(Br)c(O)c(OC)c1

Formula: C18H18BrN3O3S2 | MW: 468.3980000000002

LogP: 4.1841000000000035 | TPSA: 68.34

HBA/HBD: 7/1 | RotB: 7

InChIKey: SKPUUEBMTHFTRP-NGAOXTIASA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Bromine Clear highlight

Bio motif

Catechol H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic

Functional group

Phenol Bromine Aryl ether Imine Ether ×2

Ring system

Benzene Thiophene Thiazole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.677705-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK6.917569-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614860-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.966940-
DOCK_PRIMARY_POSE_ID12599-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_SCAFFOLDN=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCORE-12.120300-
DOCK_SCORE_INTER-18.298000-
DOCK_SCORE_INTER_KCAL-4.370404-
DOCK_SCORE_INTER_NORM-0.677705-
DOCK_SCORE_INTRA6.177730-
DOCK_SCORE_INTRA_KCAL1.475526-
DOCK_SCORE_INTRA_NORM0.228805-
DOCK_SCORE_KCAL-2.894885-
DOCK_SCORE_NORM-0.448900-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FORMULAC18H18BrN3O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP4.184100-
DOCK_SOURCE_MW468.398000-
DOCK_SOURCE_NAMEZ56929378-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA68.340000-
DOCK_STRAIN_DELTA44.510493-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
EXACT_MASS466.99729553599997Da
FORMULAC18H18BrN3O3S2-
HBA7-
HBD1-
LOGP4.1841000000000035-
MOL_WEIGHT468.3980000000002g/mol
QED_SCORE0.4179432579599157-
ROTATABLE_BONDS7-
TPSA68.34A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T07 T07 dockmulti_91311c650f2e_T07 16
native pose available
 6.917569230340829 -12.1203 12 0.63 - Best pose
T07 — T07 16 poses · report dockmulti_91311c650f2e_T07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2161 6.917569230340829 -0.677705 -12.1203 2 15 12 0.63 0.33 0.40 0.40 - no geometry warning; 7 clashes; 13 protein contact clashes; high strain Δ 44.5 Open pose
2155 7.899546141926001 -1.07273 -15.3798 5 18 15 0.79 0.50 0.40 0.40 - no geometry warning; 5 clashes; 20 protein contact clashes; high strain Δ 41.3 Open pose
2157 6.03062642477628 -1.18799 -31.7817 4 18 17 0.89 0.17 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.7 Open pose
2156 6.697056661987551 -0.547966 -15.8339 1 16 14 0.74 0.00 0.20 0.20 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
2166 7.330413635105748 -1.05907 -27.5008 3 14 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 44.5 Open pose
2165 7.762706348493656 -1.14752 -30.4346 3 15 14 0.74 0.17 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 45.1 Open pose
2163 7.842158737858947 -1.3195 -20.6756 7 19 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 43.2 Open pose
2162 8.079704318159484 -0.935728 -26.8049 6 17 14 0.74 0.00 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 32.2 Open pose
2169 8.235870195014677 -0.757522 -22.9356 3 15 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 44.2 Open pose
2168 8.658214255951851 -0.82964 -22.7117 4 19 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 31.6 Open pose
2159 8.77311855838003 -0.914467 -17.6085 6 18 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.8 Open pose
2167 9.124989107565245 -0.907893 -13.7272 6 18 14 0.74 0.33 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 41.0 Open pose
2164 57.90606817536138 -0.679572 -18.1945 3 16 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
2160 58.33860967177957 -0.693043 -16.1475 3 15 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
2170 61.13584018952961 -0.73289 -18.8967 0 14 14 0.74 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes Open pose
2158 64.48402522992136 -0.626452 -16.9171 3 15 14 0.74 0.17 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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