FAIRMol

Z56920485

ID 811

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: Cc1cs/c(=[NH+]/C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C17H22N3O3S+ | MW: 348.4480000000002

LogP: 1.1710199999999993 | TPSA: 91.95

HBA/HBD: 5/4 | RotB: 3

InChIKey: RGGFUBMUOVFZEF-JCAVOIIISA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiazole Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.134120-
DOCK_BASE_INTER_RANK-1.177050-
DOCK_BASE_INTER_RANK-0.963975-
DOCK_BASE_INTER_RANK-0.859971-
DOCK_BASE_INTER_RANK-1.017360-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.586784-
DOCK_FINAL_RANK1.977166-
DOCK_FINAL_RANK4.221790-
DOCK_FINAL_RANK3.054109-
DOCK_FINAL_RANK3.417824-
DOCK_GEOMETRY_ALERTwarning-
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_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE1391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.612881-
DOCK_MAX_CLASH_OVERLAP0.608975-
DOCK_MAX_CLASH_OVERLAP0.608986-
DOCK_MAX_CLASH_OVERLAP0.612813-
DOCK_MAX_CLASH_OVERLAP0.600542-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.504556-
DOCK_PRE_RANK1.929887-
DOCK_PRE_RANK4.184404-
DOCK_PRE_RANK2.992259-
DOCK_PRE_RANK3.357704-
DOCK_PRIMARY_POSE_ID1275-
DOCK_PRIMARY_POSE_ID6008-
DOCK_PRIMARY_POSE_ID10771-
DOCK_PRIMARY_POSE_ID13488-
DOCK_PRIMARY_POSE_ID14177-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE139;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:SER87;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCORE-21.670200-
DOCK_SCORE-25.785000-
DOCK_SCORE-24.376200-
DOCK_SCORE-19.833000-
DOCK_SCORE-20.627500-
DOCK_SCORE_INTER-27.218900-
DOCK_SCORE_INTER-28.249100-
DOCK_SCORE_INTER-23.135400-
DOCK_SCORE_INTER-20.639300-
DOCK_SCORE_INTER-24.416700-
DOCK_SCORE_INTER_KCAL-6.501125-
DOCK_SCORE_INTER_KCAL-6.747185-
DOCK_SCORE_INTER_KCAL-5.525798-
DOCK_SCORE_INTER_KCAL-4.929614-
DOCK_SCORE_INTER_KCAL-5.831831-
DOCK_SCORE_INTER_NORM-1.134120-
DOCK_SCORE_INTER_NORM-1.177050-
DOCK_SCORE_INTER_NORM-0.963975-
DOCK_SCORE_INTER_NORM-0.859971-
DOCK_SCORE_INTER_NORM-1.017360-
DOCK_SCORE_INTRA5.548720-
DOCK_SCORE_INTRA2.464120-
DOCK_SCORE_INTRA-1.240770-
DOCK_SCORE_INTRA0.806357-
DOCK_SCORE_INTRA3.789130-
DOCK_SCORE_INTRA_KCAL1.325290-
DOCK_SCORE_INTRA_KCAL0.588545-
DOCK_SCORE_INTRA_KCAL-0.296353-
DOCK_SCORE_INTRA_KCAL0.192595-
DOCK_SCORE_INTRA_KCAL0.905019-
DOCK_SCORE_INTRA_NORM0.231197-
DOCK_SCORE_INTRA_NORM0.102672-
DOCK_SCORE_INTRA_NORM-0.051699-
DOCK_SCORE_INTRA_NORM0.033598-
DOCK_SCORE_INTRA_NORM0.157880-
DOCK_SCORE_KCAL-5.175841-
DOCK_SCORE_KCAL-6.158644-
DOCK_SCORE_KCAL-5.822158-
DOCK_SCORE_KCAL-4.737033-
DOCK_SCORE_KCAL-4.926796-
DOCK_SCORE_NORM-0.902923-
DOCK_SCORE_NORM-1.074370-
DOCK_SCORE_NORM-1.015670-
DOCK_SCORE_NORM-0.826373-
DOCK_SCORE_NORM-0.859480-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA48.862126-
DOCK_STRAIN_DELTA33.419838-
DOCK_STRAIN_DELTA28.102824-
DOCK_STRAIN_DELTA40.293277-
DOCK_STRAIN_DELTA39.519397-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT16-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS348.13763898408996Da
FORMULAC17H22N3O3S+-
HBA5-
HBD4-
LOGP1.1710199999999993-
MOL_WEIGHT348.4480000000002g/mol
QED_SCORE0.4956005994028154-
ROTATABLE_BONDS3-
TPSA91.95A^2

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
T02 T02 selection_import_t02 1
native pose available
 1.5867838421492344 -21.6702 14 0.67 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.977165934651459 -25.785 15 0.71 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.054109289634475 -19.833 7 0.88 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.4178242595217685 -20.6275 13 0.93 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.221790474023716 -24.3762 9 0.75 - Best pose
T02 — T02 1 poses · report selection_import_t02
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
597 1.5867838421492344 -1.13412 -21.6702 7 20 14 0.67 0.00 0.20 0.40 - no geometry warning; 6 clashes; 1 protein clash; high strain Δ 48.9 Open pose
T09 — T09 1 poses · report selection_import_t09
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
590 1.977165934651459 -1.17705 -25.785 7 18 15 0.71 0.14 0.33 0.33 - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.4 Open pose
T20 — T20 1 poses · report selection_import_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
609 3.054109289634475 -0.859971 -19.833 5 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 40.3 Open pose
T21 — T21 1 poses · report selection_import_t21
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
619 3.4178242595217685 -1.01736 -20.6275 6 17 13 0.93 0.33 0.44 0.62 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 39.5 Open pose
T16 — T16 1 poses · report selection_import_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
606 4.221790474023716 -0.963975 -24.3762 9 13 9 0.75 - - - - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 28.1 Open pose
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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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