FAIRMol

Z57985071

ID 686

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1F

Formula: C27H23FN4O2S | MW: 486.5720000000002

LogP: 5.510000000000004 | TPSA: 77.56

HBA/HBD: 4/2 | RotB: 7

InChIKey: ZTSSZYJTTVJJKG-ZSUDGOGXSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator ×3 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Tertiary amine Lactam Fluorine Amidine Sulfide Imine

Ring system

Benzene ×3 Indole Pyrrole Isoindole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.729107-
DOCK_BASE_INTER_RANK-0.515170-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK6.050851-
DOCK_FINAL_RANK4.673746-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.634736-
DOCK_MAX_CLASH_OVERLAP0.634770-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK5.144608-
DOCK_PRE_RANK3.975149-
DOCK_PRIMARY_POSE_ID6203-
DOCK_PRIMARY_POSE_ID38292-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(CC1SC(=Nc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CC1SC(=Nc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1-
DOCK_SCORE-16.140800-
DOCK_SCORE-11.889600-
DOCK_SCORE_INTER-25.518700-
DOCK_SCORE_INTER-18.030900-
DOCK_SCORE_INTER_KCAL-6.095039-
DOCK_SCORE_INTER_KCAL-4.306608-
DOCK_SCORE_INTER_NORM-0.729107-
DOCK_SCORE_INTER_NORM-0.515170-
DOCK_SCORE_INTRA9.377940-
DOCK_SCORE_INTRA6.141360-
DOCK_SCORE_INTRA_KCAL2.239883-
DOCK_SCORE_INTRA_KCAL1.466839-
DOCK_SCORE_INTRA_NORM0.267941-
DOCK_SCORE_INTRA_NORM0.175467-
DOCK_SCORE_KCAL-3.855166-
DOCK_SCORE_KCAL-2.839783-
DOCK_SCORE_NORM-0.461165-
DOCK_SCORE_NORM-0.339702-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC27H23FN4O2S-
DOCK_SOURCE_FORMULAC27H23FN4O2S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP5.510000-
DOCK_SOURCE_LOGP5.510000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_NAMEZ57985071-
DOCK_SOURCE_NAMEZ57985071-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA77.560000-
DOCK_SOURCE_TPSA77.560000-
DOCK_STRAIN_DELTA27.104064-
DOCK_STRAIN_DELTA23.643282-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT16-
EXACT_MASS486.152575196Da
FORMULAC27H23FN4O2S-
HBA4-
HBD2-
LOGP5.510000000000004-
MOL_WEIGHT486.5720000000002g/mol
QED_SCORE0.3616289429482871-
ROTATABLE_BONDS7-
TPSA77.56A^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
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 4.673746201526434 -11.8896 11 0.92 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 6.050851454006436 -16.1408 15 0.75 - Best pose
T16 — T16 4 poses · report dockmulti_91311c650f2e_T16
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
3651 4.673746201526434 -0.51517 -11.8896 3 15 11 0.92 - - - - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 23.6 Open pose
3649 6.531010199515344 -0.602463 -19.2129 4 13 7 0.58 - - - - no geometry warning; 10 clashes; 16 protein contact clashes; moderate strain Δ 14.3 Open pose
3648 10.291439906067744 -0.568611 -15.6192 4 13 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 37.0 Open pose
3650 59.028654427977365 -0.658922 -20.5544 4 17 10 0.83 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
T03 — T03 4 poses · report dockmulti_91311c650f2e_T03
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
2885 6.050851454006436 -0.729107 -16.1408 1 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 27.1 Open pose
2884 6.874966255796509 -0.611995 -22.0129 2 16 12 0.60 0.00 0.00 0.00 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 29.3 Open pose
2883 6.296866688612699 -0.753404 -24.1072 1 18 17 0.85 0.14 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 19.8 Open pose
2882 59.04055301856259 -0.807819 -27.8714 3 20 19 0.95 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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