FAIRMol

Z49891479

ID 1561

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

SMILES: COc1cc(/C=N\Nc2ncnc3sc4c(c23)CCC4)ccc1O

Formula: C17H16N4O2S | MW: 340.4080000000002

LogP: 3.340200000000002 | TPSA: 79.63000000000001

HBA/HBD: 7/2 | RotB: 4

InChIKey: ZEQVPYCTTMNPIL-ZBKNUEDVSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Ionizable base

Functional group

Phenol Aryl ether Imine Ether

Ring system

Benzene Pyrimidine Thiophene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.221780-
DOCK_BASE_INTER_RANK-0.990920-
DOCK_BASE_INTER_RANK-1.016190-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK2.672554-
DOCK_FINAL_RANK4.218647-
DOCK_FINAL_RANK4.397134-
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:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.692004-
DOCK_MAX_CLASH_OVERLAP0.695318-
DOCK_MAX_CLASH_OVERLAP0.695843-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK2.057635-
DOCK_PRE_RANK3.718564-
DOCK_PRE_RANK3.737710-
DOCK_PRIMARY_POSE_ID14381-
DOCK_PRIMARY_POSE_ID24607-
DOCK_PRIMARY_POSE_ID51940-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCORE-29.155700-
DOCK_SCORE-22.446400-
DOCK_SCORE-22.820600-
DOCK_SCORE_INTER-29.322800-
DOCK_SCORE_INTER-23.782100-
DOCK_SCORE_INTER-24.388600-
DOCK_SCORE_INTER_KCAL-7.003633-
DOCK_SCORE_INTER_KCAL-5.680259-
DOCK_SCORE_INTER_KCAL-5.825120-
DOCK_SCORE_INTER_NORM-1.221780-
DOCK_SCORE_INTER_NORM-0.990920-
DOCK_SCORE_INTER_NORM-1.016190-
DOCK_SCORE_INTRA0.167074-
DOCK_SCORE_INTRA1.335720-
DOCK_SCORE_INTRA1.568030-
DOCK_SCORE_INTRA_KCAL0.039905-
DOCK_SCORE_INTRA_KCAL0.319031-
DOCK_SCORE_INTRA_KCAL0.374518-
DOCK_SCORE_INTRA_NORM0.006961-
DOCK_SCORE_INTRA_NORM0.055655-
DOCK_SCORE_INTRA_NORM0.065335-
DOCK_SCORE_KCAL-6.963722-
DOCK_SCORE_KCAL-5.361233-
DOCK_SCORE_KCAL-5.450609-
DOCK_SCORE_NORM-1.214820-
DOCK_SCORE_NORM-0.935265-
DOCK_SCORE_NORM-0.950858-
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_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_STRAIN_DELTA22.248650-
DOCK_STRAIN_DELTA20.334713-
DOCK_STRAIN_DELTA22.990393-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT12-
DOCK_TARGETT21-
EXACT_MASS340.09939675199996Da
FORMULAC17H16N4O2S-
HBA7-
HBD2-
LOGP3.340200000000002-
MOL_WEIGHT340.4080000000002g/mol
QED_SCORE0.5623592647092172-
ROTATABLE_BONDS4-
TPSA79.63000000000001A^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 8
native pose available
 2.6725544565692667 -29.1557 12 0.63 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 8
native pose available
 4.218646873347919 -22.4464 15 0.94 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 8
native pose available
 4.397133619071085 -22.8206 11 0.79 - Best pose
T08 — T08 8 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
1528 2.6725544565692667 -1.22178 -29.1557 1 12 12 0.63 0.00 0.00 0.20 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 22.2 Open pose
1529 3.152155589118391 -1.18945 -24.5447 2 12 10 0.53 0.00 0.00 0.20 - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 23.0 Open pose
1527 3.6608992015727924 -1.27155 -30.2223 2 14 12 0.63 0.00 0.00 0.20 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 30.9 Open pose
1524 4.062597326392985 -1.25674 -28.85 4 15 14 0.74 0.33 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 25.0 Open pose
1530 4.404223326021844 -1.20758 -30.0646 5 16 14 0.74 0.17 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 22.9 Open pose
1523 5.789711201244003 -1.22649 -28.8336 6 11 9 0.47 0.17 0.20 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 21.6 Open pose
1526 6.555228205423382 -1.19167 -29.4163 3 17 13 0.68 0.17 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 19.5 Open pose
1525 11.517112968893144 -1.32189 -26.4874 6 16 11 0.58 0.00 0.00 0.20 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 22.9 Open pose
T12 — T12 8 poses · report dockmulti_91311c650f2e_T12
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
1664 4.218646873347919 -0.99092 -22.4464 10 18 15 0.94 0.33 0.40 0.60 - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 20.3 Open pose
1662 4.2190015623556425 -0.979113 -22.7727 6 17 14 0.88 0.17 0.30 0.30 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 32.1 Open pose
1665 6.102961016772989 -1.0349 -24.81 6 17 14 0.88 0.25 0.40 0.40 - no geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 35.1 Open pose
1666 5.43723789038849 -0.964191 -24.2401 8 16 13 0.81 0.25 0.30 0.30 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 21.9 Open pose
1667 6.064717215397852 -0.99119 -19.7805 10 19 16 1.00 0.42 0.50 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 24.9 Open pose
1663 7.7026278565738995 -0.958263 -19.3924 9 14 13 0.81 0.50 0.50 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 18.8 Open pose
1668 8.018572574946331 -0.956041 -24.1844 8 16 13 0.81 0.25 0.30 0.30 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 22.1 Open pose
1661 8.539923524311694 -1.14179 -26.8947 7 17 13 0.81 0.25 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 29.8 Open pose
T21 — T21 8 poses · report dockmulti_91311c650f2e_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
2084 4.397133619071085 -1.01619 -22.8206 8 15 11 0.79 0.42 0.44 0.50 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 23.0 Open pose
2079 6.256642489094961 -0.915123 -18.1336 11 16 13 0.93 0.58 0.56 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 23.3 Open pose
2082 6.589562708545424 -1.0096 -20.0558 7 15 11 0.79 0.25 0.22 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 28.9 Open pose
2077 6.901639997057306 -0.967907 -22.0607 12 14 12 0.86 0.67 0.56 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 37.8 Open pose
2078 6.923951770581548 -0.975912 -23.772 9 15 11 0.79 0.42 0.44 0.50 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 26.0 Open pose
2080 7.654687231487674 -0.95892 -20.1387 9 15 11 0.79 0.42 0.44 0.50 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 26.2 Open pose
2083 7.926128930909649 -0.744826 -14.0626 7 14 10 0.71 0.42 0.44 0.50 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 22.0 Open pose
2081 8.105572018963482 -0.837859 -20.56 6 13 11 0.79 0.25 0.22 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.4 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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