Ligand profile
CHEMBL509329
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL509329- UniProt (similar protein)
P06881- pchembl
- 9.340 (~0.5 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1331.5
- −1 ≤ LogP ≤ 5 -11.68
- MW ≤ 500 Da 3428.0
- LogP ≤ 5 -11.68
- H-bond donors ≤ 5 46
- H-bond acceptors ≤ 10 43
- Rotatable bonds ≤ 10 105
- TPSA ≤ 140 Ų 1331.5
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI=1S/C159H244N44O41/c1-79(2)60-104(180-119(211)74-173-131(217)87(17)177-138(224)105(61-80(3)4)186-136(222)100(50-36-56-169-158(165)243)182-142(228)110(67-96-71-167-78-176-96)191-155(241)129(90(20)207)201-153(239)126(85(13)14)197-145(231)109(179-91(21)208)66-95-70-171-98-47-32-31-46-97(95)98)140(226)187-106(62-81(5)6)141(227)194-114(77-205)147(233)183-101(51-37-57-170-159(166)244)137(223)193-113(76-204)133(219)174-72-118(210)172-73-120(212)195-124(83(9)10)152(238)198-125(84(11)12)151(237)184-102(49-35-55-168-157(163)164)134(220)181-99(48-33-34-54-160)135(221)189-111(68-117(161)209)143(229)188-108(65-94-44-29-24-30-45-94)144(230)199-127(86(15)16)156(242)203-59-39-53-116(203)149(235)200-128(89(19)206)154(240)192-112(69-122(214)215)146(232)196-123(82(7)8)150(236)175-75-121(213)202-58-38-52-115(202)148(234)190-107(64-93-42-27-23-28-43-93)139(225)178-88(18)132(218)185-103(130(162)216)63-92-40-25-22-26-41-92/h22-32,40-47,70-71,78-90,99-116,123-129,171,204-207H,33-39,48-69,72-77,160H2,1-21H3,(H2,161,209)(H2,162,216)(H,167,176)(H,172,210)(H,173,217)(H,174,219)(H,175,236)(H,177,224)(H,178,225)(H,179,208)(H,180,211)(H,181,220)(H,182,228)(H,183,233)(H,184,237)(H,185,218)(H,186,222)(H,187,226)(H,188,229)(H,189,221)(H,190,234)(H,191,241)(H,192,240)(H,193,223)(H,194,227)(H,195,212)(H,196,232)(H,197,231)(H,198,238)(H,199,230)(H,200,235)(H,201,239)(H,214,215)(H4,163,164,168)(H3,165,169,243)(H3,166,170,244)/t87-,88-,89+,90+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,123-,124-,125-,126-,127-,128-,129-/m0/s1InChI=1S/C159H244N44O41/c1-79(2)60-104(180-119(211)74-173-131(217)87(17)177-138(224)105(61-80(3)4)186-136(222)100(50-36-56-169-158(165)243)182-142(228)110(67-96-71-167-78-176-96)191-155(241)129(90(20)207)201-153(239)126(85(13)14)197-145(231)109(179-91(21)208)66-95-70-171-98-47-32-31-46-97(95)98)140(226)187-106(62-81(5)6)141(227)194-114(77-205)147(233)183-101(51-37-57-170-159(166)244)137(223)193-113(76-204)133(219)174-72-118(210)172-73-120(212)195-124(83(9)10)152(238)198-125(84(11)12)151(237)184-102(49-35-55-168-157(163)164)134(220)181-99(48-33-34-54-160)135(221)189-111(68-117(161)209)143(229)188-108(65-94-44-29-24-30-45-94)144(230)199-127(86(15)16)156(242)203-59-39-53-116(203)149(235)200-128(89(19)206)154(240)192-112(69-122(214)215)146(232)196-123(82(7)8)150(236)175-75-121(213)202-58-38-52-115(202)148(234)190-107(64-93-42-27-23-28-43-93)139(225)178-88(18)132(218)185-103(130(162)216)63-92-40-25-22-26-41-92/h22-32,40-47,70-71,78-90,99-116,123-129,171,204-207H,33-39,48-69,72-77,160H2,1-21H3,(H2,161,209)(H2,162,216)(H,167,176)(H,172,210)(H,173,217)(H,174,219)(H,175,236)(H,177,224)(H,178,225)(H,179,208)(H,180,211)(H,181,220)(H,182,228)(H,183,233)(H,184,237)(H,185,218)(H,186,222)(H,187,226)(H,188,229)(H,189,221)(H,190,234)(H,191,241)(H,192,240)(H,193,223)(H,194,227)(H,195,212)(H,196,232)(H,197,231)(H,198,238)(H,199,230)(H,200,235)(H,201,239)(H,214,215)(H4,163,164,168)(H3,165,169,243)(H3,166,170,244)/t87-,88-,89+,90+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,123-,124-,125-,126-,127-,128-,129-/m0/s1
VDLYRUOYUCCKKR-BQWGFPJXSA-NVDLYRUOYUCCKKR-BQWGFPJXSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL509329 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL509329”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).