FAIRMol

KB_HAT_8

ID 1608

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: O=c1ccc2ccc(F)c3c2n1C[C@H]3C[NH+]1CCN(C[C@H](O)c2cc3c(cn2)OCS3)CC1

Formula: C24H26FN4O3S+ | MW: 469.5620000000003

LogP: 1.0089 | TPSA: 72.03

HBA/HBD: 6/2 | RotB: 5

InChIKey: SNTLNXLEMNIQBQ-APWZRJJASA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic P-gp efflux flag

Functional group

Alcohol Tertiary amine Fluorine Aryl ether Sulfide Ether

Ring system

Benzene Pyridine ×2 Quinoline Piperazine Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.994563-
DOCK_BASE_INTER_RANK-0.612381-
DOCK_BASE_INTER_RANK-0.489235-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.812753-
DOCK_FINAL_RANK5.247370-
DOCK_FINAL_RANK4.389747-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR4551-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL531-
DOCK_IFP::D:HIS2671-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.656373-
DOCK_MAX_CLASH_OVERLAP0.656484-
DOCK_MAX_CLASH_OVERLAP0.656632-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.410928-
DOCK_PRE_RANK4.438553-
DOCK_PRE_RANK3.856232-
DOCK_PRIMARY_POSE_ID13196-
DOCK_PRIMARY_POSE_ID42442-
DOCK_PRIMARY_POSE_ID47442-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG472;A:GLU467;A:LYS410;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470;A:THR397;A:THR473;A:TYR455-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CCN(CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CCN(CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3CN1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCORE-31.446900-
DOCK_SCORE-15.262400-
DOCK_SCORE-15.760900-
DOCK_SCORE_INTER-32.820600-
DOCK_SCORE_INTER-20.208600-
DOCK_SCORE_INTER-16.144700-
DOCK_SCORE_INTER_KCAL-7.839069-
DOCK_SCORE_INTER_KCAL-4.826743-
DOCK_SCORE_INTER_KCAL-3.856097-
DOCK_SCORE_INTER_NORM-0.994563-
DOCK_SCORE_INTER_NORM-0.612381-
DOCK_SCORE_INTER_NORM-0.489235-
DOCK_SCORE_INTRA1.373640-
DOCK_SCORE_INTRA4.946200-
DOCK_SCORE_INTRA0.383832-
DOCK_SCORE_INTRA_KCAL0.328088-
DOCK_SCORE_INTRA_KCAL1.181380-
DOCK_SCORE_INTRA_KCAL0.091677-
DOCK_SCORE_INTRA_NORM0.041625-
DOCK_SCORE_INTRA_NORM0.149885-
DOCK_SCORE_INTRA_NORM0.011631-
DOCK_SCORE_KCAL-7.510966-
DOCK_SCORE_KCAL-3.645363-
DOCK_SCORE_KCAL-3.764428-
DOCK_SCORE_NORM-0.952938-
DOCK_SCORE_NORM-0.462496-
DOCK_SCORE_NORM-0.477603-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC24H26FN4O3S+-
DOCK_SOURCE_FORMULAC24H26FN4O3S+-
DOCK_SOURCE_FORMULAC24H26FN4O3S+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP1.008900-
DOCK_SOURCE_LOGP1.008900-
DOCK_SOURCE_LOGP1.008900-
DOCK_SOURCE_MW469.562000-
DOCK_SOURCE_MW469.562000-
DOCK_SOURCE_MW469.562000-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA72.030000-
DOCK_SOURCE_TPSA72.030000-
DOCK_SOURCE_TPSA72.030000-
DOCK_STRAIN_DELTA18.697073-
DOCK_STRAIN_DELTA25.480288-
DOCK_STRAIN_DELTA20.891912-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS469.17041633209004Da
FORMULAC24H26FN4O3S+-
HBA6-
HBD2-
LOGP1.0089-
MOL_WEIGHT469.5620000000003g/mol
QED_SCORE0.5813862124376721-
ROTATABLE_BONDS5-
TPSA72.03A^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
T08 T08 dockmulti_91311c650f2e_T08 10
native pose available
 3.812752552123337 -31.4469 14 0.74 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 8
native pose available
 4.389746743148744 -15.7609 5 0.62 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 5.247370235052955 -15.2624 8 0.62 - Best pose
T08 — T08 10 poses · report dockmulti_91311c650f2e_T08
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
343 3.812752552123337 -0.994563 -31.4469 6 18 14 0.74 0.17 0.20 0.40 - no geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 18.7 Open pose
344 3.8705243401228744 -0.870754 -28.115 3 16 14 0.74 0.00 0.00 0.40 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 22.1 Open pose
347 4.356298300693849 -0.965998 -30.8745 4 17 15 0.79 0.00 0.20 0.40 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 29.9 Open pose
351 4.379586910799428 -0.969195 -33.0114 5 18 14 0.74 0.17 0.20 0.40 - no geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 19.4 Open pose
350 5.142267070290366 -0.96498 -30.1462 3 19 15 0.79 0.00 0.00 0.20 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 21.5 Open pose
348 4.878707951509122 -0.934625 -31.8094 5 17 13 0.68 0.17 0.20 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 16.7 Open pose
342 5.833367815917855 -0.896866 -28.1377 5 17 14 0.74 0.17 0.20 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 27.5 Open pose
349 5.970706771991042 -0.817193 -27.7005 4 16 14 0.74 0.17 0.20 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.8 Open pose
345 9.797896602715781 -0.983616 -28.2511 8 18 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 38.2 Open pose
346 58.20044515834379 -0.968374 -24.9045 5 18 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
T20 — T20 8 poses · report dockmulti_91311c650f2e_T20
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
477 4.389746743148744 -0.489235 -15.7609 5 11 5 0.62 0.50 1.00 1.00 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 20.9 Open pose
478 5.101064648093625 -0.509403 -14.2208 2 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 33.2 Open pose
475 5.774198577861414 -0.456512 -12.9251 2 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 23.5 Open pose
479 7.694967007527174 -0.538491 -14.0072 4 11 8 1.00 0.00 0.00 0.00 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 50.6 Open pose
476 6.961132261695528 -0.607793 -18.0138 5 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.9 Open pose
474 7.064209232112513 -0.595766 -18.7824 5 13 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 27.4 Open pose
481 7.430854451805857 -0.476256 -13.496 4 13 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 27.5 Open pose
480 56.557544805031874 -0.456017 -12.0125 3 10 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
T18 — T18 6 poses · report dockmulti_91311c650f2e_T18
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
355 5.247370235052955 -0.612381 -15.2624 4 12 8 0.62 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 25.5 Open pose
359 5.360352943942462 -0.72041 -23.1843 6 14 9 0.69 - - - - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 32.2 Open pose
354 5.847562371311991 -0.65567 -18.9976 4 14 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 18.6 Open pose
358 6.943685250944132 -0.64618 -20.4915 6 15 9 0.69 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 19.7 Open pose
357 7.121210526073309 -0.510579 -13.6016 3 13 7 0.54 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 42.0 Open pose
356 56.71320713716938 -0.565556 -15.5944 4 15 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash 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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