FAIRMol

KB_HAT_152

ID 1687

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (15)
2D structure

SMILES: COc1ccc2ncc(Cl)c(CC[N@H+]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCS5)[C@H](O)C3)c2n1

Formula: C23H28ClN5O3S+2 | MW: 490.02900000000034

LogP: 0.45300000000000107 | TPSA: 98.41000000000001

HBA/HBD: 7/3 | RotB: 7

InChIKey: MBNJLJBABAOROR-IEBWSBKVSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3

Functional group

Alcohol Chlorine Aryl ether ×2 Sulfide Ether ×2

Ring system

Pyridine ×3 Piperidine Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.840416-
DOCK_BASE_INTER_RANK-0.710606-
DOCK_BASE_INTER_RANK-0.646882-
DOCK_BASE_INTER_RANK-0.722913-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK5.200929-
DOCK_FINAL_RANK5.085289-
DOCK_FINAL_RANK7.200618-
DOCK_FINAL_RANK6.784019-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3481-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS1141-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.653738-
DOCK_MAX_CLASH_OVERLAP0.655634-
DOCK_MAX_CLASH_OVERLAP0.653821-
DOCK_MAX_CLASH_OVERLAP0.653804-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.258127-
DOCK_PRE_RANK3.588401-
DOCK_PRE_RANK4.025833-
DOCK_PRE_RANK4.335560-
DOCK_PRIMARY_POSE_ID13281-
DOCK_PRIMARY_POSE_ID20902-
DOCK_PRIMARY_POSE_ID28540-
DOCK_PRIMARY_POSE_ID34993-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:LYS114;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:GLN341;A:GLU343;A:GLU348;A:GLU384;A:LEU25;A:LEU339;A:LEU350;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:THR21;A:THR285;A:TYR370-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN208;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_SCAFFOLDc1cnc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1cnc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1cnc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1cnc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCORE-24.947600-
DOCK_SCORE-20.798500-
DOCK_SCORE-16.417300-
DOCK_SCORE-20.125000-
DOCK_SCORE_INTER-27.733700-
DOCK_SCORE_INTER-23.450000-
DOCK_SCORE_INTER-21.347100-
DOCK_SCORE_INTER-23.856100-
DOCK_SCORE_INTER_KCAL-6.624083-
DOCK_SCORE_INTER_KCAL-5.600939-
DOCK_SCORE_INTER_KCAL-5.098669-
DOCK_SCORE_INTER_KCAL-5.697934-
DOCK_SCORE_INTER_NORM-0.840416-
DOCK_SCORE_INTER_NORM-0.710606-
DOCK_SCORE_INTER_NORM-0.646882-
DOCK_SCORE_INTER_NORM-0.722913-
DOCK_SCORE_INTRA2.786110-
DOCK_SCORE_INTRA2.651540-
DOCK_SCORE_INTRA4.929760-
DOCK_SCORE_INTRA3.731120-
DOCK_SCORE_INTRA_KCAL0.665451-
DOCK_SCORE_INTRA_KCAL0.633310-
DOCK_SCORE_INTRA_KCAL1.177453-
DOCK_SCORE_INTRA_KCAL0.891163-
DOCK_SCORE_INTRA_NORM0.084428-
DOCK_SCORE_INTRA_NORM0.080350-
DOCK_SCORE_INTRA_NORM0.149387-
DOCK_SCORE_INTRA_NORM0.113064-
DOCK_SCORE_KCAL-5.958634-
DOCK_SCORE_KCAL-4.967639-
DOCK_SCORE_KCAL-3.921206-
DOCK_SCORE_KCAL-4.806776-
DOCK_SCORE_NORM-0.755988-
DOCK_SCORE_NORM-0.630256-
DOCK_SCORE_NORM-0.497495-
DOCK_SCORE_NORM-0.609848-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC23H28ClN5O3S+2-
DOCK_SOURCE_FORMULAC23H28ClN5O3S+2-
DOCK_SOURCE_FORMULAC23H28ClN5O3S+2-
DOCK_SOURCE_FORMULAC23H28ClN5O3S+2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP0.453000-
DOCK_SOURCE_LOGP0.453000-
DOCK_SOURCE_LOGP0.453000-
DOCK_SOURCE_LOGP0.453000-
DOCK_SOURCE_MW490.029000-
DOCK_SOURCE_MW490.029000-
DOCK_SOURCE_MW490.029000-
DOCK_SOURCE_MW490.029000-
DOCK_SOURCE_NAMEKB_HAT_152-
DOCK_SOURCE_NAMEKB_HAT_152-
DOCK_SOURCE_NAMEKB_HAT_152-
DOCK_SOURCE_NAMEKB_HAT_152-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA98.410000-
DOCK_SOURCE_TPSA98.410000-
DOCK_SOURCE_TPSA98.410000-
DOCK_SOURCE_TPSA98.410000-
DOCK_STRAIN_DELTA44.380035-
DOCK_STRAIN_DELTA36.948119-
DOCK_STRAIN_DELTA64.913085-
DOCK_STRAIN_DELTA52.807649-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT16-
EXACT_MASS489.15904127618Da
FORMULAC23H28ClN5O3S+2-
HBA7-
HBD3-
LOGP0.45300000000000107-
MOL_WEIGHT490.02900000000034g/mol
QED_SCORE0.44306384823589756-
ROTATABLE_BONDS7-
TPSA98.41000000000001A^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
T11 T11 dockmulti_91311c650f2e_T11 5
native pose available
 5.085288510691997 -20.7985 13 0.72 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 5
native pose available
 5.200928899941576 -24.9476 8 0.42 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 2
native pose available
 6.784018793191597 -20.125 11 0.92 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 3
native pose available
 7.200618088230804 -16.4173 9 0.60 - Best pose
T11 — T11 5 poses · report dockmulti_91311c650f2e_T11
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
386 5.085288510691997 -0.710606 -20.7985 4 19 13 0.72 0.20 0.20 0.25 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 36.9 Open pose
388 8.604300193071667 -0.791234 -23.8674 4 14 12 0.67 0.40 0.40 0.25 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 33.6 Open pose
385 9.841987897063017 -0.688551 -17.7444 9 12 12 0.67 0.60 0.80 0.75 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 48.7 Open pose
387 58.864497368582974 -0.643644 -17.7356 6 17 14 0.78 0.40 0.40 0.50 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
384 62.42327380424096 -0.724805 -21.5218 3 19 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 12 clashes; 4 protein clashes Open pose
T08 — T08 5 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
428 5.200928899941576 -0.840416 -24.9476 4 12 8 0.42 0.17 0.20 0.40 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 44.4 Open pose
426 6.409115044551615 -0.832693 -24.7562 8 13 11 0.58 0.50 0.40 0.60 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 34.0 Open pose
425 8.084470919690176 -0.837646 -22.8532 8 16 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 29.9 Open pose
429 8.514623065145567 -0.904015 -23.3915 3 15 12 0.63 0.17 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.9 Open pose
427 59.950991929186905 -0.863919 -25.9306 3 16 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
T16 — T16 2 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
352 6.784018793191597 -0.722913 -20.125 4 16 11 0.92 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 52.8 Open pose
351 7.382749137583236 -0.652739 -17.9865 4 14 9 0.75 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 58.0 Open pose
T14 — T14 3 poses · report dockmulti_91311c650f2e_T14
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
519 7.200618088230804 -0.646882 -16.4173 4 16 9 0.60 0.33 0.40 0.40 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 64.9 Open pose
520 7.811156201947812 -0.615289 -18.7174 2 18 9 0.60 0.17 0.20 0.20 - no geometry warning; 15 clashes; 14 protein contact clashes; high strain Δ 30.1 Open pose
518 60.30165008406329 -0.709683 -21.4521 7 14 7 0.47 0.17 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 43.6 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.