FAIRMol

Z49907521

ID 1629

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: COc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1O

Formula: C17H15N3O2S | MW: 325.3930000000001

LogP: 3.809090000000002 | TPSA: 62.540000000000006

HBA/HBD: 4/2 | RotB: 4

InChIKey: KBADBBZVLSMQLC-VCHYOVAHSA-N

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

Functional group

Phenol Aryl ether Imine Ether

Ring system

Benzene ×2 Imidazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.418260-
DOCK_BASE_INTER_RANK-1.022430-
DOCK_BASE_INTER_RANK-0.836118-
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_COUNT7.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.220630-
DOCK_FINAL_RANK3.180490-
DOCK_FINAL_RANK3.273660-
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:ALA151-
DOCK_IFP::A:ARG1161-
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:ASN1751-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.635756-
DOCK_MAX_CLASH_OVERLAP0.619636-
DOCK_MAX_CLASH_OVERLAP0.619615-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.557289-
DOCK_PRE_RANK2.084204-
DOCK_PRE_RANK2.384965-
DOCK_PRIMARY_POSE_ID14189-
DOCK_PRIMARY_POSE_ID19304-
DOCK_PRIMARY_POSE_ID51710-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDS=c1[nH]c(-c2ccccc2)cn1N=Cc1ccccc1-
DOCK_SCAFFOLDS=c1[nH]c(-c2ccccc2)cn1N=Cc1ccccc1-
DOCK_SCAFFOLDS=c1[nH]c(-c2ccccc2)cn1N=Cc1ccccc1-
DOCK_SCORE-29.331000-
DOCK_SCORE-20.679000-
DOCK_SCORE-16.703900-
DOCK_SCORE_INTER-32.620000-
DOCK_SCORE_INTER-23.515900-
DOCK_SCORE_INTER-19.230700-
DOCK_SCORE_INTER_KCAL-7.791157-
DOCK_SCORE_INTER_KCAL-5.616679-
DOCK_SCORE_INTER_KCAL-4.593176-
DOCK_SCORE_INTER_NORM-1.418260-
DOCK_SCORE_INTER_NORM-1.022430-
DOCK_SCORE_INTER_NORM-0.836118-
DOCK_SCORE_INTRA3.289010-
DOCK_SCORE_INTRA2.836920-
DOCK_SCORE_INTRA2.526840-
DOCK_SCORE_INTRA_KCAL0.785567-
DOCK_SCORE_INTRA_KCAL0.677587-
DOCK_SCORE_INTRA_KCAL0.603526-
DOCK_SCORE_INTRA_NORM0.143001-
DOCK_SCORE_INTRA_NORM0.123344-
DOCK_SCORE_INTRA_NORM0.109862-
DOCK_SCORE_KCAL-7.005592-
DOCK_SCORE_KCAL-4.939096-
DOCK_SCORE_KCAL-3.989660-
DOCK_SCORE_NORM-1.275260-
DOCK_SCORE_NORM-0.899086-
DOCK_SCORE_NORM-0.726256-
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_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC17H15N3O2S-
DOCK_SOURCE_FORMULAC17H15N3O2S-
DOCK_SOURCE_FORMULAC17H15N3O2S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP3.809090-
DOCK_SOURCE_LOGP3.809090-
DOCK_SOURCE_LOGP3.809090-
DOCK_SOURCE_MW325.393000-
DOCK_SOURCE_MW325.393000-
DOCK_SOURCE_MW325.393000-
DOCK_SOURCE_NAMEZ49907521-
DOCK_SOURCE_NAMEZ49907521-
DOCK_SOURCE_NAMEZ49907521-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA62.540000-
DOCK_SOURCE_TPSA62.540000-
DOCK_SOURCE_TPSA62.540000-
DOCK_STRAIN_DELTA23.055698-
DOCK_STRAIN_DELTA30.271442-
DOCK_STRAIN_DELTA26.811586-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT21-
EXACT_MASS325.08849771999996Da
FORMULAC17H15N3O2S-
HBA4-
HBD2-
LOGP3.809090000000002-
MOL_WEIGHT325.3930000000001g/mol
QED_SCORE0.5662300634962313-
ROTATABLE_BONDS4-
TPSA62.540000000000006A^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
T10 T10 dockmulti_91311c650f2e_T10 2
native pose available
 3.180490418439199 -20.679 14 0.82 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 2
native pose available
 3.2736599616094386 -16.7039 10 0.71 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 2
native pose available
 4.220630457793799 -29.331 12 0.63 - Best pose
T10 — T10 2 poses · report dockmulti_91311c650f2e_T10
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
1498 3.180490418439199 -1.02243 -20.679 7 14 14 0.82 0.38 0.36 0.36 - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 30.3 Open pose
1499 11.871987866348714 -0.916843 -12.159 9 17 15 0.88 0.54 0.55 0.64 - yes excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 27.7 Open pose
T21 — T21 2 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
1854 3.2736599616094386 -0.836118 -16.7039 6 12 10 0.71 0.17 0.22 0.25 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 26.8 Open pose
1855 8.823070202574007 -1.09541 -20.2137 9 18 14 1.00 0.67 0.67 0.62 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 19.8 Open pose
T08 — T08 2 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
1336 4.220630457793799 -1.41826 -29.331 5 16 12 0.63 0.33 0.40 0.40 - no geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 23.1 Open pose
1337 3.511284298060692 -1.15414 -26.0445 6 13 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 16.8 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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