FAIRMol

Z19651549

ID 802

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: O=C(CSc1nc2ccccc2o1)c1ccc(O)c(O)c1

Formula: C15H11NO4S | MW: 301.32300000000004

LogP: 3.2140000000000017 | TPSA: 83.56

HBA/HBD: 6/2 | RotB: 4

InChIKey: ROGGOTIFXXGRQN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 PAINS — catechol

Functional group

Carbonyl Ketone Phenol ×2 Sulfide

Ring system

Benzene ×2 Benzoxazole Oxazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.175990-
DOCK_BASE_INTER_RANK-1.506730-
DOCK_BASE_INTER_RANK-1.089180-
DOCK_BASE_INTER_RANK-0.814510-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK2.453585-
DOCK_FINAL_RANK1.491896-
DOCK_FINAL_RANK3.992396-
DOCK_FINAL_RANK1.642899-
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:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL2061-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.651631-
DOCK_MAX_CLASH_OVERLAP0.651750-
DOCK_MAX_CLASH_OVERLAP0.651512-
DOCK_MAX_CLASH_OVERLAP0.651694-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK2.418184-
DOCK_PRE_RANK1.407209-
DOCK_PRE_RANK3.755587-
DOCK_PRE_RANK1.642899-
DOCK_PRIMARY_POSE_ID8166-
DOCK_PRIMARY_POSE_ID12230-
DOCK_PRIMARY_POSE_ID27524-
DOCK_PRIMARY_POSE_ID44340-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE238;A:PRO113;A:PRO275;A:SER200;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCORE-22.977400-
DOCK_SCORE-28.696400-
DOCK_SCORE-21.046600-
DOCK_SCORE-16.028000-
DOCK_SCORE_INTER-24.695800-
DOCK_SCORE_INTER-31.641300-
DOCK_SCORE_INTER-22.872800-
DOCK_SCORE_INTER-17.104700-
DOCK_SCORE_INTER_KCAL-5.898493-
DOCK_SCORE_INTER_KCAL-7.557398-
DOCK_SCORE_INTER_KCAL-5.463077-
DOCK_SCORE_INTER_KCAL-4.085389-
DOCK_SCORE_INTER_NORM-1.175990-
DOCK_SCORE_INTER_NORM-1.506730-
DOCK_SCORE_INTER_NORM-1.089180-
DOCK_SCORE_INTER_NORM-0.814510-
DOCK_SCORE_INTRA1.718380-
DOCK_SCORE_INTRA2.944930-
DOCK_SCORE_INTRA1.826250-
DOCK_SCORE_INTRA1.076720-
DOCK_SCORE_INTRA_KCAL0.410428-
DOCK_SCORE_INTRA_KCAL0.703385-
DOCK_SCORE_INTRA_KCAL0.436193-
DOCK_SCORE_INTRA_KCAL0.257170-
DOCK_SCORE_INTRA_NORM0.081828-
DOCK_SCORE_INTRA_NORM0.140235-
DOCK_SCORE_INTRA_NORM0.086964-
DOCK_SCORE_INTRA_NORM0.051272-
DOCK_SCORE_KCAL-5.488060-
DOCK_SCORE_KCAL-6.854020-
DOCK_SCORE_KCAL-5.026896-
DOCK_SCORE_KCAL-3.828224-
DOCK_SCORE_NORM-1.094160-
DOCK_SCORE_NORM-1.366500-
DOCK_SCORE_NORM-1.002220-
DOCK_SCORE_NORM-0.763238-
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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_HBA6.000000-
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_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_STRAIN_DELTA12.590015-
DOCK_STRAIN_DELTA13.411450-
DOCK_STRAIN_DELTA15.946803-
DOCK_STRAIN_DELTA8.959447-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT13-
DOCK_TARGETT18-
EXACT_MASS301.040878832Da
FORMULAC15H11NO4S-
HBA6-
HBD2-
LOGP3.2140000000000017-
MOL_WEIGHT301.32300000000004g/mol
QED_SCORE0.4371648438849645-
ROTATABLE_BONDS4-
TPSA83.56A^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
T07 T07 dockmulti_91311c650f2e_T07 3
native pose available
 1.4918963490611599 -28.6964 13 0.68 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 3
native pose available
 1.6428988416419488 -16.028 7 0.54 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 3
native pose available
 2.4535848355549774 -22.9774 11 0.58 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 3
native pose available
 3.9923955234372066 -21.0466 14 0.74 - Best pose
T07 — T07 3 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
1792 1.4918963490611599 -1.50673 -28.6964 8 13 13 0.68 0.50 0.40 0.40 - no geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 13.4 Open pose
1794 3.9844321309780257 -1.371 -26.0197 7 14 13 0.68 0.33 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 16.4 Open pose
1793 9.230390786950247 -1.46084 -28.8908 8 15 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 13.4 Open pose
T18 — T18 3 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
2253 1.6428988416419488 -0.81451 -16.028 3 9 7 0.54 - - - - no geometry warning; 8 clashes; 2 protein contact clashes Open pose
2251 5.685960752915353 -0.972159 -18.4492 2 14 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
2252 11.706424756399004 -0.973628 -19.2261 7 14 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 5 protein clashes; moderate strain Δ 13.0 Open pose
T04 — T04 3 poses · report dockmulti_91311c650f2e_T04
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
1579 2.4535848355549774 -1.17599 -22.9774 3 11 11 0.58 0.00 0.00 0.20 - no geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 12.6 Open pose
1578 4.065305819596276 -1.29964 -25.3355 2 13 13 0.68 0.00 0.00 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1580 4.212532780515022 -1.29502 -25.6162 2 13 13 0.68 0.00 0.00 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
T13 — T13 3 poses · report dockmulti_91311c650f2e_T13
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
2075 3.9923955234372066 -1.08918 -21.0466 7 18 14 0.74 0.33 0.43 0.43 - no geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 15.9 Open pose
2076 5.473465590472017 -1.26719 -25.7151 7 17 13 0.68 0.33 0.43 0.57 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
2074 6.105766032619169 -1.40164 -21.5647 7 21 15 0.79 0.44 0.43 0.57 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 22.2 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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