FAIRMol

Z56900576

ID 1617

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: C=CC/N=c1/scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C17H15N3O4S | MW: 357.39100000000013

LogP: 2.895300000000002 | TPSA: 103.48

HBA/HBD: 7/3 | RotB: 5

InChIKey: YEIYHBVAYULOAK-VEDFRKEMSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine Alkene Vinyl

Ring system

Benzene Furan Thiazole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.208450-
DOCK_BASE_INTER_RANK-0.813555-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK3.990097-
DOCK_FINAL_RANK3.971925-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3361-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.605995-
DOCK_MAX_CLASH_OVERLAP0.598856-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK2.622369-
DOCK_PRE_RANK2.733979-
DOCK_PRIMARY_POSE_ID14484-
DOCK_PRIMARY_POSE_ID29977-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCORE-31.841200-
DOCK_SCORE-23.980700-
DOCK_SCORE_INTER-30.211200-
DOCK_SCORE_INTER-20.338900-
DOCK_SCORE_INTER_KCAL-7.215824-
DOCK_SCORE_INTER_KCAL-4.857865-
DOCK_SCORE_INTER_NORM-1.208450-
DOCK_SCORE_INTER_NORM-0.813555-
DOCK_SCORE_INTRA-1.630000-
DOCK_SCORE_INTRA-3.641780-
DOCK_SCORE_INTRA_KCAL-0.389319-
DOCK_SCORE_INTRA_KCAL-0.869825-
DOCK_SCORE_INTRA_NORM-0.065200-
DOCK_SCORE_INTRA_NORM-0.145671-
DOCK_SCORE_KCAL-7.605143-
DOCK_SCORE_KCAL-5.727694-
DOCK_SCORE_NORM-1.273650-
DOCK_SCORE_NORM-0.959226-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC17H15N3O4S-
DOCK_SOURCE_FORMULAC17H15N3O4S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.895300-
DOCK_SOURCE_LOGP2.895300-
DOCK_SOURCE_MW357.391000-
DOCK_SOURCE_MW357.391000-
DOCK_SOURCE_NAMEZ56900576-
DOCK_SOURCE_NAMEZ56900576-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA103.480000-
DOCK_SOURCE_TPSA103.480000-
DOCK_STRAIN_DELTA34.795480-
DOCK_STRAIN_DELTA32.632426-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT14-
EXACT_MASS357.07832696Da
FORMULAC17H15N3O4S-
HBA7-
HBD3-
LOGP2.895300000000002-
MOL_WEIGHT357.39100000000013g/mol
QED_SCORE0.37095556839224003-
ROTATABLE_BONDS5-
TPSA103.48A^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
T14 T14 dockmulti_91311c650f2e_T14 20
native pose available
 3.9719247438229197 -23.9807 8 0.53 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 16
native pose available
 3.990097491650414 -31.8412 14 0.74 - Best pose
T14 — T14 20 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
1956 3.9719247438229197 -0.813555 -23.9807 6 10 8 0.53 0.33 0.60 0.60 - no geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 32.6 Open pose
1948 4.077178934207164 -0.994198 -21.1376 8 11 8 0.53 0.17 0.20 0.40 - no geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 43.2 Open pose
1953 4.394101442736083 -0.656907 -15.8199 7 12 8 0.53 0.33 0.60 0.60 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 36.0 Open pose
1950 4.520508479762334 -0.590778 -18.3536 8 12 6 0.40 0.00 0.40 0.40 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 39.4 Open pose
1963 4.610602508560925 -0.931318 -17.1628 7 12 8 0.53 0.00 0.20 0.20 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 37.7 Open pose
1954 4.637730843772612 -0.663104 -16.5608 8 8 5 0.33 0.00 0.20 0.20 - no geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 43.1 Open pose
1947 5.145783295154316 -1.01905 -17.88 9 13 8 0.53 0.17 0.20 0.20 - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 43.4 Open pose
1961 4.986613216964748 -0.868934 -22.2924 8 12 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 43.0 Open pose
1964 5.586540570182502 -0.831982 -25.4771 7 10 8 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 26.6 Open pose
1952 5.720935992138321 -1.00761 -24.422 6 10 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 30.5 Open pose
1958 5.93947971692062 -0.757363 -19.2059 6 10 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.4 Open pose
1966 6.174429901740043 -0.491133 -9.00137 6 9 6 0.40 0.33 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 26.4 Open pose
1960 6.459949314204331 -0.944202 -26.3266 8 11 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 35.2 Open pose
1959 6.830981333984871 -1.04153 -22.8326 9 12 8 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 41.7 Open pose
1955 7.989508370292556 -0.828912 -16.9316 7 12 8 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 38.4 Open pose
1951 55.443076384166346 -0.993738 -21.8316 7 11 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1949 57.1922033686288 -0.657676 -12.3713 5 10 7 0.47 0.17 0.40 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1962 57.39265247614407 -0.90039 -26.2021 10 10 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1957 59.53003160587106 -0.595371 -15.7347 8 9 7 0.47 0.33 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
1965 61.035180875951205 -0.69079 -13.6559 7 8 6 0.40 0.17 0.40 0.60 - yes excluded; geometry warning; 6 clashes; 5 protein clashes Open pose
T08 — T08 16 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
1631 3.990097491650414 -1.20845 -31.8412 7 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 34.8 Open pose
1633 4.953641725635689 -0.97132 -23.3679 7 16 14 0.74 0.33 0.40 0.40 - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 31.5 Open pose
1622 5.629112617554057 -1.08014 -18.9447 8 16 12 0.63 0.33 0.20 0.20 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 45.1 Open pose
1625 5.695197473665788 -1.06651 -27.3037 5 14 12 0.63 0.33 0.60 0.60 - no geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 43.3 Open pose
1623 4.722887485101648 -1.15029 -25.7821 9 17 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.0 Open pose
1627 5.0231157270417395 -1.0603 -27.5693 10 15 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 29.5 Open pose
1629 5.100339596450561 -1.13847 -29.6603 8 15 13 0.68 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 34.2 Open pose
1619 6.629146215182119 -1.2819 -34.2305 9 17 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 20.9 Open pose
1632 7.055319422142833 -1.20582 -30.1724 10 14 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 41.3 Open pose
1620 7.066023679251342 -1.18159 -28.5847 7 16 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 30.8 Open pose
1626 8.08260769643385 -0.888001 -24.1729 10 16 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 27.9 Open pose
1618 10.000134041616684 -1.14276 -21.649 9 17 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 44.7 Open pose
1624 57.393071639128145 -1.19785 -27.8302 10 18 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1628 58.94178901634015 -0.950145 -24.4336 8 15 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
1630 59.61896838299392 -1.09222 -16.5992 8 17 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
1621 62.205471001928714 -1.10376 -30.0534 10 13 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 3 clashes; 6 protein clashes 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.