FAIRMol

Z426369012

ID 986

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: Cc1cc(SCC(=O)c2ccc(O)c(O)c2)n2nc(C)c(-c3ccccc3)c2n1

Formula: C22H19N3O3S | MW: 405.4790000000001

LogP: 4.399340000000005 | TPSA: 87.72

HBA/HBD: 6/2 | RotB: 5

InChIKey: HCUVOVMXCRQQCR-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 PAINS — catechol

Functional group

Carbonyl Ketone Phenol ×2 Sulfide

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.802996-
DOCK_BASE_INTER_RANK-0.913520-
DOCK_BASE_INTER_RANK-0.894916-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.403382-
DOCK_FINAL_RANK5.255412-
DOCK_FINAL_RANK4.776411-
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:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.636474-
DOCK_MAX_CLASH_OVERLAP0.637547-
DOCK_MAX_CLASH_OVERLAP0.636402-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK3.996330-
DOCK_PRE_RANK4.285725-
DOCK_PRE_RANK3.204382-
DOCK_PRIMARY_POSE_ID8223-
DOCK_PRIMARY_POSE_ID12326-
DOCK_PRIMARY_POSE_ID52479-
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_T21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(CSc1ccnc2c(-c3ccccc3)cnn12)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccnc2c(-c3ccccc3)cnn12)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccnc2c(-c3ccccc3)cnn12)c1ccccc1-
DOCK_SCORE-24.139400-
DOCK_SCORE-26.346700-
DOCK_SCORE-24.945400-
DOCK_SCORE_INTER-23.286900-
DOCK_SCORE_INTER-26.492100-
DOCK_SCORE_INTER-25.952600-
DOCK_SCORE_INTER_KCAL-5.561983-
DOCK_SCORE_INTER_KCAL-6.327532-
DOCK_SCORE_INTER_KCAL-6.198675-
DOCK_SCORE_INTER_NORM-0.802996-
DOCK_SCORE_INTER_NORM-0.913520-
DOCK_SCORE_INTER_NORM-0.894916-
DOCK_SCORE_INTRA-0.852539-
DOCK_SCORE_INTRA0.145436-
DOCK_SCORE_INTRA1.007140-
DOCK_SCORE_INTRA_KCAL-0.203626-
DOCK_SCORE_INTRA_KCAL0.034737-
DOCK_SCORE_INTRA_KCAL0.240551-
DOCK_SCORE_INTRA_NORM-0.029398-
DOCK_SCORE_INTRA_NORM0.005015-
DOCK_SCORE_INTRA_NORM0.034729-
DOCK_SCORE_KCAL-5.765599-
DOCK_SCORE_KCAL-6.292804-
DOCK_SCORE_KCAL-5.958109-
DOCK_SCORE_NORM-0.832393-
DOCK_SCORE_NORM-0.908505-
DOCK_SCORE_NORM-0.860187-
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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC22H19N3O3S-
DOCK_SOURCE_FORMULAC22H19N3O3S-
DOCK_SOURCE_FORMULAC22H19N3O3S-
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_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP4.399340-
DOCK_SOURCE_LOGP4.399340-
DOCK_SOURCE_LOGP4.399340-
DOCK_SOURCE_MW405.479000-
DOCK_SOURCE_MW405.479000-
DOCK_SOURCE_MW405.479000-
DOCK_SOURCE_NAMEZ426369012-
DOCK_SOURCE_NAMEZ426369012-
DOCK_SOURCE_NAMEZ426369012-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA87.720000-
DOCK_SOURCE_TPSA87.720000-
DOCK_SOURCE_TPSA87.720000-
DOCK_STRAIN_DELTA35.450861-
DOCK_STRAIN_DELTA28.161450-
DOCK_STRAIN_DELTA38.200494-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT21-
EXACT_MASS405.11471246800005Da
FORMULAC22H19N3O3S-
HBA6-
HBD2-
LOGP4.399340000000005-
MOL_WEIGHT405.4790000000001g/mol
QED_SCORE0.22146006414289726-
ROTATABLE_BONDS5-
TPSA87.72A^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
T21 T21 dockmulti_91311c650f2e_T21 3
native pose available
 4.776411376417175 -24.9454 13 0.93 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 3
native pose available
 5.2554124193304865 -26.3467 11 0.58 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 3
native pose available
 5.403382034652271 -24.1394 11 0.58 - Best pose
T21 — T21 3 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
2623 4.776411376417175 -0.894916 -24.9454 11 16 13 0.93 0.50 0.56 0.62 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 38.2 Open pose
2624 9.187074194877022 -0.798377 -25.9921 8 15 13 0.93 0.50 0.67 0.62 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 27.4 Open pose
2625 10.611950377145181 -0.790721 -24.206 10 15 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 10 clashes; 4 protein clashes; high strain Δ 26.6 Open 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
1888 5.2554124193304865 -0.91352 -26.3467 7 12 11 0.58 0.50 0.40 0.40 - no geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 28.2 Open pose
1887 7.586981313321875 -1.04923 -32.3732 6 14 12 0.63 0.33 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 25.5 Open pose
1886 8.692046941553501 -1.0946 -32.4734 8 16 13 0.68 0.83 0.80 0.80 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 24.9 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
1636 5.403382034652271 -0.802996 -24.1394 6 11 11 0.58 0.50 0.40 0.40 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 35.5 Open pose
1638 7.63752155531732 -0.811925 -24.0086 5 11 11 0.58 0.33 0.20 0.40 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 29.9 Open pose
1637 9.632840219052456 -0.590881 -16.3335 5 11 11 0.58 0.33 0.20 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 36.5 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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